methyl 3-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 399552
• 分子式: C26H31N5O5
• 平均质量: 493.55484
• 单一同位素质量: 493.23251912
• SMILES: c12c(c(cc(=O)n1CCN(Cc1nc3c(n1C)cccc3)CC2)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C26H31N5O5/c1-28-19-7-4-3-6-18(19)27-22(28)17-29-11-9-20-25(26(34)35-2)21(16-24(33)31(20)13-12-29)36-15-14-30-10-5-8-23(30)32/h3-4,6-7,16H,5,8-15,17H2,1-2H3
• InChIKey: IKCHFAOISYGCQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(1-methyl-1H-benzimidazol-2-yl)methyl]-7-oxo-9-[2-(2-oxo-1-pyrrolidinyl)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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7016685
• LogD (pH = 7.4): 0.25375867
• Log P: 0.30109277
• 摩尔折射率: 135.2722 cm^3
• 极化性: 52.29881 Å^3
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.39
• LOG S: -1.09
• 极化表面积: 98.9 Å^2
• 可自由旋转的化学键: 7