2-cyclopropyl-9-[4-(hydroxymethyl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 742121
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ccc(cc1)CO)CC2)C1CC1
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C20H26N2O3/c23-13-15-1-3-16(4-2-15)19(25)21-11-9-20(10-12-21)8-7-18(24)22(14-20)17-5-6-17/h1-4,17,23H,5-14H2
• InChIKey: FNFUYVDSQHUAHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.891499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8539959
• LogD (pH = 7.4): 0.85399634
• Log P: 0.85399634
• 摩尔折射率: 96.119 cm^3
• 极化性: 36.745052 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: -0.18
• LOG S: -2.85
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3