2-cyclopropyl-N-[4-(methylsulfanyl)phenyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 513897
• 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)CCN(C(=O)Nc1ccc(SC)cc1)CC2)C1CC1
• Canonical SMILES: CSc1ccc(cc1)NC(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C20H27N3O2S/c1-26-17-6-2-15(3-7-17)21-19(25)22-12-10-20(11-13-22)9-8-18(24)23(14-20)16-4-5-16/h2-3,6-7,16H,4-5,8-14H2,1H3,(H,21,25)
• InChIKey: VWPZVVSTPMYMAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[4-(methylsulfanyl)phenyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[4-(methylsulfanyl)phenyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: 2-cyclopropyl-N-[4-(methylthio)phenyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.468766
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3030875
• LogD (pH = 7.4): 2.3030875
• Log P: 2.3030877
• 摩尔折射率: 106.5233 cm^3
• 极化性: 40.508823 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: 1.86
• LOG S: -3.51
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3