N-[(3R,4S)-1-[(dimethyl-4H-1,2,4-triazol-3-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]ethane-1-sulfonamide

• ChemBase编号: 346132
• 分子式: C14H27N5O2S
• 平均质量: 329.46148
• 单一同位素质量: 329.18854613
• SMILES: c1(n(c(nn1)C)C)CN1C[C@@H]([C@H](C1)C(C)C)NS(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1nnc(n1C)C
• InChI: InChI=1S/C14H27N5O2S/c1-6-22(20,21)17-13-8-19(7-12(13)10(2)3)9-14-16-15-11(4)18(14)5/h10,12-13,17H,6-9H2,1-5H3/t12-,13+/m1/s1
• InChIKey: QGIXSBPHRGJNPA-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(dimethyl-4H-1,2,4-triazol-3-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]ethane-1-sulfonamide
• IUPAC传统名: N-[(3R,4S)-1-[(dimethyl-1,2,4-triazol-3-yl)methyl]-4-isopropylpyrrolidin-3-yl]ethanesulfonamide
• 别名: N-{(3R*,4S*)-1-[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)methyl]-4-isopropyl-3-pyrrolidinyl}ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.564584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4654757
• LogD (pH = 7.4): -0.5968085
• Log P: -0.5593599
• 摩尔折射率: 88.4357 cm^3
• 极化性: 34.348843 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.35
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5