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

• ChemBase编号: 554379
• 分子式: C28H35N3O5
• 平均质量: 493.5946
• 单一同位素质量: 493.25767124
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C/C(=C/c1ccccc1)/C)CC2)C(=O)N1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C28H35N3O5/c1-20(17-21-9-5-4-6-10-21)19-29-14-12-22-26(24(35-2)18-25(32)30(22)16-15-29)27(33)31-13-8-7-11-23(31)28(34)36-3/h4-6,9-10,17-18,23H,7-8,11-16,19H2,1-3H3/b20-17+
• InChIKey: YLJVKKBPQKGKLY-LVZFUZTISA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{9-methoxy-3-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-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-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-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-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-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): 0.40145972
• LogD (pH = 7.4): 1.8557072
• Log P: 2.0461092
• 摩尔折射率: 141.1405 cm^3
• 极化性: 53.41303 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: 3.31
• LOG S: -3.56
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5