methyl (2S)-1-[3-(3-cyclopentylpropanoyl)-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate

• ChemBase编号: 435818
• 分子式: C25H35N3O6
• 平均质量: 473.5619
• 单一同位素质量: 473.25258586
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)CCC1CCCC1)CC2)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)C(=O)CCC1CCCC1
• InChI: InChI=1S/C25H35N3O6/c1-33-20-16-22(30)27-15-14-26(21(29)10-9-17-6-3-4-7-17)13-11-18(27)23(20)24(31)28-12-5-8-19(28)25(32)34-2/h16-17,19H,3-15H2,1-2H3/t19-/m0/s1
• InChIKey: IVDNRIFGHUWEQV-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[3-(3-cyclopentylpropanoyl)-9-methoxy-7-oxo-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-[3-(3-cyclopentylpropanoyl)-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate
• 别名: methyl 1-{[3-(3-cyclopentylpropanoyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.55278546
• LogD (pH = 7.4): 0.5527884
• Log P: 0.55278844
• 摩尔折射率: 127.3748 cm^3
• 极化性: 48.535847 Å^3
• 极化表面积: 96.46 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: 6
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.65
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 5