2-[(2,3-dichloro-4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane

• ChemBase编号: 862792
• 分子式: C16H22Cl2N2
• 平均质量: 313.26528
• 单一同位素质量: 312.11600407
• SMILES: c1(c(c(c(cc1)C)Cl)Cl)CN1CC2(CC1)CCNCC2
• Canonical SMILES: Cc1ccc(c(c1Cl)Cl)CN1CCC2(C1)CCNCC2
• InChI: InChI=1S/C16H22Cl2N2/c1-12-2-3-13(15(18)14(12)17)10-20-9-6-16(11-20)4-7-19-8-5-16/h2-3,19H,4-11H2,1H3
• InChIKey: ZXFJRHUVWRZRKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,3-dichloro-4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-[(2,3-dichloro-4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane
• 别名: 2-(2,3-dichloro-4-methylbenzyl)-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.0876281
• LogD (pH = 7.4): 0.15577473
• Log P: 3.6449802
• 摩尔折射率: 86.8924 cm^3
• 极化性: 34.018578 Å^3
• 极化表面积: 15.27 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: 2
• 质子供体: 1
• Log P: 3.68
• LOG S: -3.62
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 2