3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide

• ChemBase编号: 730110
• 分子式: C12H25N3O2S
• 平均质量: 275.4108
• 单一同位素质量: 275.16674806
• SMILES: S(=O)(=O)(N(C)C)CCCN1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)CCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C12H25N3O2S/c1-14(2)18(16,17)7-3-6-15-8-11(10-4-5-10)12(13)9-15/h10-12H,3-9,13H2,1-2H3/t11-,12+/m1/s1
• InChIKey: SABCGBSHUXXDAM-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.1522374
• LogD (pH = 7.4): -3.2548378
• Log P: -0.9587004
• 摩尔折射率: 73.1488 cm^3
• 极化性: 29.748266 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -0.66
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5