9-(3-chloro-2-methylbenzenesulfonyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 523637
• 分子式: C17H23ClN2O3S
• 平均质量: 370.89412
• 单一同位素质量: 370.11179129
• SMILES: S(=O)(=O)(c1c(c(Cl)ccc1)C)N1CCC2(CN(C(=O)CC2)C)CC1
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)S(=O)(=O)c1cccc(c1C)Cl
• InChI: InChI=1S/C17H23ClN2O3S/c1-13-14(18)4-3-5-15(13)24(22,23)20-10-8-17(9-11-20)7-6-16(21)19(2)12-17/h3-5H,6-12H2,1-2H3
• InChIKey: XWWLFPVBHMSPFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-chloro-2-methylbenzenesulfonyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-chloro-2-methylbenzenesulfonyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-chloro-2-methylphenyl)sulfonyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0286381
• LogD (pH = 7.4): 2.0286381
• Log P: 2.0286381
• 摩尔折射率: 95.0174 cm^3
• 极化性: 37.45471 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.53
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1