9-methoxy-3-{[4-(pyrrolidin-1-yl)phenyl]methyl}-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 501218
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ccc(N2CCCC2)cc1)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(CC2)Cc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C26H34N4O3/c1-33-23-18-24(31)30-17-16-27(15-10-22(30)25(23)26(32)29-13-4-5-14-29)19-20-6-8-21(9-7-20)28-11-2-3-12-28/h6-9,18H,2-5,10-17,19H2,1H3
• InChIKey: XDRCIJORFOVZBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-{[4-(pyrrolidin-1-yl)phenyl]methyl}-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 9-methoxy-3-{[4-(pyrrolidin-1-yl)phenyl]methyl}-10-(pyrrolidine-1-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 9-methoxy-3-[4-(1-pyrrolidinyl)benzyl]-10-(1-pyrrolidinylcarbonyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.66539395
• LogD (pH = 7.4): 1.0259238
• Log P: 1.4262712
• 摩尔折射率: 133.3095 cm^3
• 极化性: 49.535137 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.78
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 4