N-({1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidin-3-yl}methyl)methanesulfonamide

• ChemBase编号: 850161
• 分子式: C17H32N2O2S
• 平均质量: 328.51318
• 单一同位素质量: 328.21844927
• SMILES: S(=O)(=O)(NCC1CN(CCC2=C(CCCC2(C)C)C)CC1)C
• Canonical SMILES: CC1=C(CCN2CCC(C2)CNS(=O)(=O)C)C(CCC1)(C)C
• InChI: InChI=1S/C17H32N2O2S/c1-14-6-5-9-17(2,3)16(14)8-11-19-10-7-15(13-19)12-18-22(4,20)21/h15,18H,5-13H2,1-4H3
• InChIKey: KSOUYTRARVLZTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidin-3-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidin-3-yl}methyl)methanesulfonamide
• 别名: N-({1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidin-3-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.312203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6726011
• LogD (pH = 7.4): -0.29800355
• Log P: 1.5567946
• 摩尔折射率: 93.1116 cm^3
• 极化性: 37.175373 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.03
• LOG S: -4.03
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5