2-cyclopropyl-N,N-dimethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-sulfonamide

• ChemBase编号: 774267
• 分子式: C20H29N3O3S
• 平均质量: 391.52756
• 单一同位素质量: 391.1929628
• SMILES: S(=O)(=O)(N1CCC2(CN(C(=O)C(C2)c2ccccc2)C2CC2)CC1)N(C)C
• Canonical SMILES: O=C1C(CC2(CN1C1CC1)CCN(CC2)S(=O)(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C20H29N3O3S/c1-21(2)27(25,26)22-12-10-20(11-13-22)14-18(16-6-4-3-5-7-16)19(24)23(15-20)17-8-9-17/h3-7,17-18H,8-15H2,1-2H3
• InChIKey: KPRRQIXUQZUYPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N,N-dimethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-sulfonamide
• IUPAC传统名: 2-cyclopropyl-N,N-dimethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-sulfonamide
• 别名: 2-cyclopropyl-N,N-dimethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.93029696
• LogD (pH = 7.4): 0.93029845
• Log P: 0.93029845
• 摩尔折射率: 105.4712 cm^3
• 极化性: 41.976917 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.69
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2