methyl 1-[9-methoxy-7-oxo-3-(thiophen-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl]piperidine-2-carboxylate

• ChemBase编号: 356744
• 分子式: C23H29N3O5S
• 平均质量: 459.55846
• 单一同位素质量: 459.18279204
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1sccc1)CC2)C(=O)N1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)Cc1cccs1
• InChI: InChI=1S/C23H29N3O5S/c1-30-19-14-20(27)25-12-11-24(15-16-6-5-13-32-16)10-8-17(25)21(19)22(28)26-9-4-3-7-18(26)23(29)31-2/h5-6,13-14,18H,3-4,7-12,15H2,1-2H3
• InChIKey: YDMKEFXKXAFNSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[9-methoxy-7-oxo-3-(thiophen-2-ylmethyl)-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-7-oxo-3-(thiophen-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl]piperidine-2-carboxylate
• 别名: methyl 1-{[9-methoxy-7-oxo-3-(2-thienylmethyl)-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

• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8843552
• LogD (pH = 7.4): 0.75243455
• Log P: 1.1057135
• 摩尔折射率: 123.4298 cm^3
• 极化性: 46.76754 Å^3

Provided by Chembridge

• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.65