2-cyclopentyl-9-(4-hydroxybenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 413341
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ccc(cc1)O)CC2)C1CCCC1
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C21H28N2O3/c24-18-7-5-16(6-8-18)20(26)22-13-11-21(12-14-22)10-9-19(25)23(15-21)17-3-1-2-4-17/h5-8,17,24H,1-4,9-15H2
• InChIKey: SXJSWSPCXMYAQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.46214
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2064466
• LogD (pH = 7.4): 2.1710632
• Log P: 2.2069182
• 摩尔折射率: 100.486 cm^3
• 极化性: 38.573914 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.76
• LOG S: -2.72
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2