3-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-9-methoxy-N-[(3-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 462389
• 分子式: C29H37N3O4
• 平均质量: 491.62178
• 单一同位素质量: 491.27840668
• SMILES: c12c(c(cc(=O)n1CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2)OC)C(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccc(c1)OC)CCN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C29H37N3O4/c1-29(2)21-9-8-20(23(29)15-21)18-31-11-10-24-27(25(36-4)16-26(33)32(24)13-12-31)28(34)30-17-19-6-5-7-22(14-19)35-3/h5-8,14,16,21,23H,9-13,15,17-18H2,1-4H3,(H,30,34)/t21-,23-/m0/s1
• InChIKey: HBZZNXRROSHTQW-GMAHTHKFSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-9-methoxy-N-[(3-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-9-methoxy-N-[(3-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-9-methoxy-N-(3-methoxybenzyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.974626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09454364
• LogD (pH = 7.4): 1.7629259
• Log P: 2.1647525
• 摩尔折射率: 143.6011 cm^3
• 极化性: 54.35457 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.46
• LOG S: -5.01
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5