3-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide

• ChemBase编号: 576819
• 分子式: C14H31N3O2S
• 平均质量: 305.47984
• 单一同位素质量: 305.21369825
• SMILES: S(=O)(=O)(N(C)C)CCCN1C[C@@H]([C@H](C1)N(C)C)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N(C)C)CCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H31N3O2S/c1-6-8-13-11-17(12-14(13)15(2)3)9-7-10-20(18,19)16(4)5/h13-14H,6-12H2,1-5H3/t13-,14-/m0/s1
• InChIKey: MCCRREGIDKPDTD-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
• IUPAC传统名: 3-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
• 别名: 3-[(3R*,4S*)-3-(dimethylamino)-4-propyl-1-pyrrolidinyl]-N,N-dimethyl-1-propanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.253726
• LogD (pH = 7.4): -1.923323
• Log P: 0.4782034
• 摩尔折射率: 85.0727 cm^3
• 极化性: 34.149723 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -1.84
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7