8-(4-chloro-2-hydroxybenzoyl)-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 716757
• 分子式: C20H25ClN2O3
• 平均质量: 376.8771
• 单一同位素质量: 376.15537035
• SMILES: C(=O)(c1c(cc(cc1)Cl)O)N1CC2(CN(C(=O)CC2)CC2CC2)CCC1
• Canonical SMILES: Clc1ccc(c(c1)O)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C20H25ClN2O3/c21-15-4-5-16(17(24)10-15)19(26)22-9-1-7-20(12-22)8-6-18(25)23(13-20)11-14-2-3-14/h4-5,10,14,24H,1-3,6-9,11-13H2
• InChIKey: XHIBBNITLGPSLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-chloro-2-hydroxybenzoyl)-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(4-chloro-2-hydroxybenzoyl)-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(4-chloro-2-hydroxybenzoyl)-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 7.4345503
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0377638
• LogD (pH = 7.4): 2.7617288
• Log P: 3.0427456
• 摩尔折射率: 100.6656 cm^3
• 极化性: 38.642258 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: 2.75
• LOG S: -3.72
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3