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

• ChemBase编号: 655374
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)C(CC2(C1)CCN(CC2)CCO)c1ccccc1)C1CC1
• Canonical SMILES: OCCN1CCC2(CC1)CN(C1CC1)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C20H28N2O2/c23-13-12-21-10-8-20(9-11-21)14-18(16-4-2-1-3-5-16)19(24)22(15-20)17-6-7-17/h1-5,17-18,23H,6-15H2
• InChIKey: WVOOROWBCQUCPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.59325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5806457
• LogD (pH = 7.4): 0.08296128
• Log P: 1.5269656
• 摩尔折射率: 95.3232 cm^3
• 极化性: 37.276684 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.51
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4