N-[(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]propanamide

• ChemBase编号: 825538
• 分子式: C28H40N2O4
• 平均质量: 468.6282
• 单一同位素质量: 468.29880777
• SMILES: N([C@@H]1C(=O)NCCCC1)(C(=O)CC)Cc1cc(c(cc1)OCCC1=CC[C@@H]2C([C@H]1C2)(C)C)OC
• Canonical SMILES: CCC(=O)N([C@H]1CCCCNC1=O)Cc1ccc(c(c1)OC)OCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C28H40N2O4/c1-5-26(31)30(23-8-6-7-14-29-27(23)32)18-19-9-12-24(25(16-19)33-4)34-15-13-20-10-11-21-17-22(20)28(21,2)3/h9-10,12,16,21-23H,5-8,11,13-15,17-18H2,1-4H3,(H,29,32)/t21-,22-,23-/m0/s1
• InChIKey: NBSDCDLYVWLCIZ-VABKMULXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]propanamide
• IUPAC传统名: N-[(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]propanamide
• 别名: N-(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxybenzyl)-N-[(3S)-2-oxo-3-azepanyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.892828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.811898
• LogD (pH = 7.4): 3.8118978
• Log P: 3.811898
• 摩尔折射率: 134.1067 cm^3
• 极化性: 52.181984 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.23
• LOG S: -4.49
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7