methyl 1-{9-methoxy-3-[(5-methylthiophen-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: 328447
• 分子式: C24H31N3O5S
• 平均质量: 473.58504
• 单一同位素质量: 473.19844211
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1sc(cc1)C)CC2)C(=O)N1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)Cc1ccc(s1)C
• InChI: InChI=1S/C24H31N3O5S/c1-16-7-8-17(33-16)15-25-11-9-18-22(20(31-2)14-21(28)26(18)13-12-25)23(29)27-10-5-4-6-19(27)24(30)32-3/h7-8,14,19H,4-6,9-13,15H2,1-3H3
• InChIKey: DZFVUYIKRKDSGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{9-methoxy-3-[(5-methylthiophen-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-methylthiophen-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-methyl-2-thienyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.44528356
• LogD (pH = 7.4): 1.2645786
• Log P: 1.7515743
• 摩尔折射率: 128.4861 cm^3
• 极化性: 48.52277 Å^3
• 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4