8-cyclopropyl-9-oxo-N-[2-(thiophen-2-yl)ethyl]-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 855555
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)NCCc1sccc1)CCC2)C1CC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)C1CC1)NCCc1cccs1
• InChI: InChI=1S/C19H27N3O2S/c23-17-6-9-19(14-22(17)15-4-5-15)8-2-11-21(13-19)18(24)20-10-7-16-3-1-12-25-16/h1,3,12,15H,2,4-11,13-14H2,(H,20,24)
• InChIKey: XCWAYCWSJYPIQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopropyl-9-oxo-N-[2-(thiophen-2-yl)ethyl]-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: 8-cyclopropyl-9-oxo-N-[2-(thiophen-2-yl)ethyl]-2,8-diazaspiro[5.5]undecane-2-carboxamide
• 别名: 8-cyclopropyl-9-oxo-N-[2-(2-thienyl)ethyl]-2,8-diazaspiro[5.5]undecane-2-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.85

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.293391
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7392247
• LogD (pH = 7.4): 1.7392254
• Log P: 1.7392254
• 摩尔折射率: 98.4199 cm^3
• 极化性: 37.994373 Å^3
• 极化表面积: 52.65 Å^2