methyl 7-oxo-3-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 493256
• 分子式: C28H35N3O4
• 平均质量: 477.5952
• 单一同位素质量: 477.26275662
• SMILES: c12c(c(cc(=O)n1CCN(CC1=CC[C@@H](C(=C)C)CC1)CC2)OCCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(CC2)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C28H35N3O4/c1-20(2)22-9-7-21(8-10-22)19-30-14-11-24-27(28(33)34-3)25(18-26(32)31(24)16-15-30)35-17-12-23-6-4-5-13-29-23/h4-7,13,18,22H,1,8-12,14-17,19H2,2-3H3/t22-/m1/s1
• InChIKey: LFYZYYGUCMXOCZ-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-3-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-7-oxo-9-[2-(2-pyridinyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6411469
• LogD (pH = 7.4): 2.4563818
• Log P: 2.803881
• 摩尔折射率: 138.9664 cm^3
• 极化性: 52.749313 Å^3
• 极化表面积: 71.97 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: 6
• 质子供体: 0
• Log P: 4.27
• LOG S: -4.92
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8