3-(1H-indol-3-ylmethyl)-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 330185
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c[nH]c3c1cccc3)CC2)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(CC2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H28N4O3/c1-31-21-14-22(29)28-13-12-26(16-17-15-25-19-7-3-2-6-18(17)19)11-8-20(28)23(21)24(30)27-9-4-5-10-27/h2-3,6-7,14-15,25H,4-5,8-13,16H2,1H3
• InChIKey: LFANSGKYPTZTEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-ylmethyl)-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 3-(1H-indol-3-ylmethyl)-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 3-(1H-indol-3-ylmethyl)-9-methoxy-10-(1-pyrrolidinylcarbonyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• Acid pKa: 15.973114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3911229
• LogD (pH = 7.4): 0.3642365
• Log P: 1.0111918
• 摩尔折射率: 122.4264 cm^3
• 极化性: 46.959553 Å^3
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.94
• 极化表面积: 70.57 Å^2
• 可自由旋转的化学键: 3