methyl 4-{[10-(3-hydroxypiperidine-1-carbonyl)-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-3-yl]methyl}benzoate

• ChemBase编号: 340518
• 分子式: C25H31N3O6
• 平均质量: 469.53014
• 单一同位素质量: 469.22128573
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ccc(C(=O)OC)cc1)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC(C1)O)CCN(CC2)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C25H31N3O6/c1-33-21-14-22(30)28-13-12-26(15-17-5-7-18(8-6-17)25(32)34-2)11-9-20(28)23(21)24(31)27-10-3-4-19(29)16-27/h5-8,14,19,29H,3-4,9-13,15-16H2,1-2H3
• InChIKey: VVXKTUQABNCINQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.866877
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3604238
• LogD (pH = 7.4): 0.09467375
• Log P: 0.28557187
• 摩尔折射率: 129.3277 cm^3
• 极化性: 48.680992 Å^3
• 极化表面积: 99.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.12
• LOG S: -3.14
• 极化表面积: 101.31 Å^2
• 可自由旋转的化学键: 4