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

• ChemBase编号: 547622
• 分子式: C28H37N3O5
• 平均质量: 495.61048
• 单一同位素质量: 495.2733213
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ccc(cc1)C(C)C)C(=O)N1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C28H37N3O5/c1-19(2)21-10-8-20(9-11-21)18-29-14-12-22-26(24(35-3)17-25(32)30(22)16-15-29)27(33)31-13-6-5-7-23(31)28(34)36-4/h8-11,17,19,23H,5-7,12-16,18H2,1-4H3
• InChIKey: UPJFMRMVUCQCBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(9-methoxy-7-oxo-3-{[4-(propan-2-yl)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl)piperidine-2-carboxylate
• IUPAC传统名: methyl 1-{3-[(4-isopropylphenyl)methyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}piperidine-2-carboxylate
• 别名: methyl 1-{[3-(4-isopropylbenzyl)-9-methoxy-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4094178
• LogD (pH = 7.4): 2.0618458
• Log P: 2.4378414
• 摩尔折射率: 140.7307 cm^3
• 极化性: 53.503426 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.87
• LOG S: -4.11
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4