methyl (2S)-1-(9-methoxy-7-oxo-3-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl)pyrrolidine-2-carboxylate

• ChemBase编号: 386559
• 分子式: C27H33N3O6
• 平均质量: 495.56742
• 单一同位素质量: 495.23693579
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(OCC=C)cccc1)CC2)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: C=CCOc1ccccc1CN1CCc2n(CC1)c(=O)cc(c2C(=O)N1CCC[C@H]1C(=O)OC)OC
• InChI: InChI=1S/C27H33N3O6/c1-4-16-36-22-10-6-5-8-19(22)18-28-13-11-20-25(23(34-2)17-24(31)29(20)15-14-28)26(32)30-12-7-9-21(30)27(33)35-3/h4-6,8,10,17,21H,1,7,9,11-16,18H2,2-3H3/t21-/m0/s1
• InChIKey: JHRVEIAOHFLKCP-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-(9-methoxy-7-oxo-3-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-(9-methoxy-7-oxo-3-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-({3-[2-(allyloxy)benzyl]-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepin-10-yl}carbonyl)-L-prolinate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.27171406
• LogD (pH = 7.4): 1.1495279
• Log P: 1.3218421
• 摩尔折射率: 137.5648 cm^3
• 极化性: 52.19113 Å^3
• 极化表面积: 88.62 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: 7
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.17
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 7