8-cyclopropyl-N-[3-(methylsulfanyl)phenyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 589151
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Nc1cc(SC)ccc1)CCC2)C1CC1
• Canonical SMILES: CSc1cccc(c1)NC(=O)N1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C20H27N3O2S/c1-26-17-5-2-4-15(12-17)21-19(25)22-11-3-9-20(13-22)10-8-18(24)23(14-20)16-6-7-16/h2,4-5,12,16H,3,6-11,13-14H2,1H3,(H,21,25)
• InChIKey: AWNUXBSMTVZCNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopropyl-N-[3-(methylsulfanyl)phenyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: 8-cyclopropyl-N-[3-(methylsulfanyl)phenyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• 别名: 8-cyclopropyl-N-[3-(methylthio)phenyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.194873
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4589949
• LogD (pH = 7.4): 2.4589946
• Log P: 2.4589953
• 摩尔折射率: 106.3693 cm^3
• 极化性: 40.509987 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.73
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3