N-[(3R,4S)-1-[(5-cyano-1-ethyl-1H-pyrrol-3-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]ethane-1-sulfonamide

• ChemBase编号: 758486
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1cn(c(c1)C#N)CC)CC
• Canonical SMILES: CCn1cc(cc1C#N)CN1C[C@@H]([C@H](C1)NS(=O)(=O)CC)C1CC1
• InChI: InChI=1S/C17H26N4O2S/c1-3-21-10-13(7-15(21)8-18)9-20-11-16(14-5-6-14)17(12-20)19-24(22,23)4-2/h7,10,14,16-17,19H,3-6,9,11-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: UPYKZANEFUHERE-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(5-cyano-1-ethyl-1H-pyrrol-3-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]ethane-1-sulfonamide
• IUPAC传统名: N-[(3R,4S)-1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]ethanesulfonamide
• 别名: N-{(3R*,4S*)-1-[(5-cyano-1-ethyl-1H-pyrrol-3-yl)methyl]-4-cyclopropyl-3-pyrrolidinyl}ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.565209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.046753
• LogD (pH = 7.4): 0.63738924
• Log P: 1.0723941
• 摩尔折射率: 94.8013 cm^3
• 极化性: 37.277615 Å^3
• 极化表面积: 78.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.05
• 极化表面积: 78.13 Å^2
• 可自由旋转的化学键: 6