9-(2-chloro-5-methylbenzoyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 854287
• 分子式: C20H27ClN2O3
• 平均质量: 378.89298
• 单一同位素质量: 378.17102041
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCCO)CC2)c(ccc(c1)C)Cl
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)c2cc(C)ccc2Cl)CCC1=O
• InChI: InChI=1S/C20H27ClN2O3/c1-15-3-4-17(21)16(13-15)19(26)22-10-7-20(8-11-22)6-5-18(25)23(14-20)9-2-12-24/h3-4,13,24H,2,5-12,14H2,1H3
• InChIKey: FWGNKJAQNGPEIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-chloro-5-methylbenzoyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-chloro-5-methylbenzoyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-chloro-5-methylbenzoyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.643105
• LogD (pH = 7.4): 1.6431054
• Log P: 1.6431054
• 摩尔折射率: 103.0956 cm^3
• 极化性: 39.306526 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: 1.79
• LOG S: -3.49
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4