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

• ChemBase编号: 615903
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)C(CC2(C1)CCN(C(=O)CCO)CC2)c1ccccc1)C1CC1
• Canonical SMILES: OCCC(=O)N1CCC2(CC1)CN(C1CC1)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C21H28N2O3/c24-13-8-19(25)22-11-9-21(10-12-22)14-18(16-4-2-1-3-5-16)20(26)23(15-21)17-6-7-17/h1-5,17-18,24H,6-15H2
• InChIKey: YXSNKZHCTJACHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.771119
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8637264
• LogD (pH = 7.4): 0.8637266
• Log P: 0.8637266
• 摩尔折射率: 99.7037 cm^3
• 极化性: 38.803577 Å^3
• 极化表面积: 60.85 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: 1.29
• LOG S: -2.9
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4