methyl 1-(9-methoxy-3-{[5-(methoxymethyl)furan-2-yl]methyl}-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl)piperidine-2-carboxylate

• ChemBase编号: 520434
• 分子式: C25H33N3O7
• 平均质量: 487.54542
• 单一同位素质量: 487.23185041
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1oc(cc1)COC)CC2)C(=O)N1C(C(=O)OC)CCCC1
• Canonical SMILES: COCc1ccc(o1)CN1CCn2c(CC1)c(c(cc2=O)OC)C(=O)N1CCCCC1C(=O)OC
• InChI: InChI=1S/C25H33N3O7/c1-32-16-18-8-7-17(35-18)15-26-11-9-19-23(21(33-2)14-22(29)27(19)13-12-26)24(30)28-10-5-4-6-20(28)25(31)34-3/h7-8,14,20H,4-6,9-13,15-16H2,1-3H3
• InChIKey: KJWRHNRJKVYNJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(9-methoxy-3-{[5-(methoxymethyl)furan-2-yl]methyl}-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl)piperidine-2-carboxylate
• IUPAC传统名: methyl 1-(9-methoxy-3-{[5-(methoxymethyl)furan-2-yl]methyl}-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl)piperidine-2-carboxylate
• 别名: methyl 1-[(9-methoxy-3-{[5-(methoxymethyl)-2-furyl]methyl}-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepin-10-yl)carbonyl]-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3673257
• LogD (pH = 7.4): -0.07110007
• Log P: 0.048856657
• 摩尔折射率: 130.3754 cm^3
• 极化性: 49.37404 Å^3
• 极化表面积: 101.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.4
• LOG S: -1.96
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 5