9-[(3-chloro-4-ethoxyphenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 318550
• 分子式: C20H29ClN2O3
• 平均质量: 380.90886
• 单一同位素质量: 380.18667048
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(c(cc1)OCC)Cl)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2ccc(c(c2)Cl)OCC)CCC1=O
• InChI: InChI=1S/C20H29ClN2O3/c1-2-26-18-4-3-16(13-17(18)21)14-22-9-7-20(8-10-22)6-5-19(25)23(15-20)11-12-24/h3-4,13,24H,2,5-12,14-15H2,1H3
• InChIKey: LQBOWJVGOLXHDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-chloro-4-ethoxyphenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-chloro-4-ethoxyphenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-chloro-4-ethoxybenzyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52316636
• LogD (pH = 7.4): 1.2370192
• Log P: 1.9122653
• 摩尔折射率: 104.0717 cm^3
• 极化性: 40.576694 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.96
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6