methyl 3-(1-ethylpiperidine-3-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 350089
• 分子式: C28H37N3O5
• 平均质量: 495.61048
• 单一同位素质量: 495.2733213
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1CN(CCC1)CC)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: CCN1CCCC(C1)C(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCCCc1ccccc1
• InChI: InChI=1S/C28H37N3O5/c1-3-29-14-7-12-22(20-29)27(33)30-15-13-23-26(28(34)35-2)24(19-25(32)31(23)17-16-30)36-18-8-11-21-9-5-4-6-10-21/h4-6,9-10,19,22H,3,7-8,11-18,20H2,1-2H3
• InChIKey: YFINTJPDOYFUOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1-ethylpiperidine-3-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(1-ethylpiperidine-3-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(1-ethyl-3-piperidinyl)carbonyl]-7-oxo-9-(3-phenylpropoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1260779
• LogD (pH = 7.4): 0.291425
• Log P: 2.2049158
• 摩尔折射率: 140.9005 cm^3
• 极化性: 53.508804 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.69
• LOG S: -3.8
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 7