9-methoxy-7-oxo-3-[5-oxo-1-(propan-2-yl)pyrrolidine-3-carbonyl]-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 367215
• 分子式: C24H30N4O5S
• 平均质量: 486.5838
• 单一同位素质量: 486.19369108
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1CN(C(=O)C1)C(C)C)CC2)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CCN(CC2)C(=O)C1CN(C(=O)C1)C(C)C
• InChI: InChI=1S/C24H30N4O5S/c1-15(2)28-13-17(10-20(28)29)24(32)26-6-4-18-22(23(31)25-12-16-5-9-34-14-16)19(33-3)11-21(30)27(18)8-7-26/h5,9,11,14-15,17H,4,6-8,10,12-13H2,1-3H3,(H,25,31)
• InChIKey: KJKRFCWODRRHHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-oxo-3-[5-oxo-1-(propan-2-yl)pyrrolidine-3-carbonyl]-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(1-isopropyl-5-oxopyrrolidine-3-carbonyl)-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[(1-isopropyl-5-oxo-3-pyrrolidinyl)carbonyl]-9-methoxy-7-oxo-N-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.940738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.69026095
• LogD (pH = 7.4): -0.69026
• Log P: -0.69026
• 摩尔折射率: 130.0434 cm^3
• 极化性: 48.76495 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.67
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 4