methyl 7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-{spiro[2.5]octane-1-carbonyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 609180
• 分子式: C26H35N3O6
• 平均质量: 485.5726
• 单一同位素质量: 485.25258586
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1C3(C1)CCCCC3)CC2)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)C(=O)C1CC21CCCCC2
• InChI: InChI=1S/C26H35N3O6/c1-34-25(33)23-19-7-11-28(24(32)18-17-26(18)8-3-2-4-9-26)12-13-29(19)22(31)16-20(23)35-15-14-27-10-5-6-21(27)30/h16,18H,2-15,17H2,1H3
• InChIKey: YZXQYSSGXCLECH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-{spiro[2.5]octane-1-carbonyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-{spiro[2.5]octane-1-carbonyl}-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-[2-(2-oxo-1-pyrrolidinyl)ethoxy]-3-(spiro[2.5]oct-1-ylcarbonyl)-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): 0.4572535
• LogD (pH = 7.4): 0.45725578
• Log P: 0.4572558
• 摩尔折射率: 130.2203 cm^3
• 极化性: 49.65194 Å^3
• 极化表面积: 96.46 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: 1.35
• LOG S: -1.89
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 6