2-cyclopropyl-9-(2-hydroxyacetyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 619141
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)C(CC2(C1)CCN(C(=O)CO)CC2)c1ccccc1)C1CC1
• Canonical SMILES: OCC(=O)N1CCC2(CC1)CN(C1CC1)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C20H26N2O3/c23-13-18(24)21-10-8-20(9-11-21)12-17(15-4-2-1-3-5-15)19(25)22(14-20)16-6-7-16/h1-5,16-17,23H,6-14H2
• InChIKey: KGFUSHRGZIXQMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-(2-hydroxyacetyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-(2-hydroxyacetyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-glycoloyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.632836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6267137
• LogD (pH = 7.4): 0.62671363
• Log P: 0.6267139
• 摩尔折射率: 95.0043 cm^3
• 极化性: 36.964527 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.65
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3