3-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-10-(3-hydroxypiperidine-1-carbonyl)-9-methoxy-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 314278
• 分子式: C24H28ClN3O6
• 平均质量: 489.94862
• 单一同位素质量: 489.16666331
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC(C1)O)CCN(CC2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C24H28ClN3O6/c1-32-21-11-22(30)28-8-7-26(12-15-9-19-20(10-17(15)25)34-14-33-19)6-4-18(28)23(21)24(31)27-5-2-3-16(29)13-27/h9-11,16,29H,2-8,12-14H2,1H3
• InChIKey: OCVRTKHFTJRYTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-10-(3-hydroxypiperidine-1-carbonyl)-9-methoxy-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 3-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-10-(3-hydroxypiperidine-1-carbonyl)-9-methoxy-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-10-[(3-hydroxy-1-piperidinyl)carbonyl]-9-methoxy-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• Acid pKa: 14.866877
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.32761464
• LogD (pH = 7.4): 0.47835258
• Log P: 0.509373
• 摩尔折射率: 127.8741 cm^3
• 极化性: 48.652874 Å^3
• 极化表面积: 91.78 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: 7
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.38
• 极化表面积: 93.47 Å^2
• 可自由旋转的化学键: 3