methyl 7-oxo-3-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 606855
• 分子式: C25H30N4O6
• 平均质量: 482.5289
• 单一同位素质量: 482.2165347
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1CN(C(=O)C1)Cc1ncccc1)CC2)OC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(CC2)C(=O)C1CN(C(=O)C1)Cc1ccccn1
• InChI: InChI=1S/C25H30N4O6/c1-16(2)35-20-13-22(31)29-11-10-27(9-7-19(29)23(20)25(33)34-3)24(32)17-12-21(30)28(14-17)15-18-6-4-5-8-26-18/h4-6,8,13,16-17H,7,9-12,14-15H2,1-3H3
• InChIKey: NDUVUEUEOVTMPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-isopropoxy-7-oxo-3-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-isopropoxy-7-oxo-3-{[5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinyl]carbonyl}-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.662095
• LogD (pH = 7.4): -0.64463603
• Log P: -0.6444085
• 摩尔折射率: 128.3087 cm^3
• 极化性: 48.757183 Å^3
• 极化表面积: 109.35 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: 7
• 质子供体: 0
• Log P: 1.39
• LOG S: -1.31
• 极化表面积: 111.04 Å^2
• 可自由旋转的化学键: 5