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

• ChemBase编号: 450459
• 分子式: C24H29N3O6
• 平均质量: 455.50356
• 单一同位素质量: 455.20563566
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1cc3c(c(c1)OC)OCO3)CC2)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(CC2)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C24H29N3O6/c1-30-18-13-21(28)27-10-9-25(8-5-17(27)22(18)24(29)26-6-3-4-7-26)14-16-11-19(31-2)23-20(12-16)32-15-33-23/h11-13H,3-10,14-15H2,1-2H3
• InChIKey: ZPDDAIWEDGBPMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-[(7-methoxy-2H-1,3-benzodioxol-5-yl)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-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-10-(pyrrolidine-1-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 9-methoxy-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.8542169
• LogD (pH = 7.4): 0.2976132
• Log P: 0.37799203
• 摩尔折射率: 123.57 cm^3
• 极化性: 46.79289 Å^3
• 极化表面积: 80.78 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: 7
• 质子供体: 0
• Log P: 1.21
• LOG S: -1.47
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 3