N-[(3R,4S)-4-propyl-1-(1H-1,2,3-triazol-4-ylmethyl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 524027
• 分子式: C11H21N5O2S
• 平均质量: 287.38174
• 单一同位素质量: 287.14159594
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)Cc1nn[nH]c1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)Cc1nn[nH]c1
• InChI: InChI=1S/C11H21N5O2S/c1-3-4-9-6-16(7-10-5-12-15-13-10)8-11(9)14-19(2,17)18/h5,9,11,14H,3-4,6-8H2,1-2H3,(H,12,13,15)/t9-,11-/m0/s1
• InChIKey: VOWZWAXOMCGOEX-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-propyl-1-(1H-1,2,3-triazol-4-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-4-propyl-1-(1H-1,2,3-triazol-4-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3R*,4S*)-4-propyl-1-(1H-1,2,3-triazol-4-ylmethyl)-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 8.812478
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1511508
• LogD (pH = 7.4): -0.30040303
• Log P: -0.24701302
• 摩尔折射率: 73.3025 cm^3
• 极化性: 29.001245 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 0.3
• LOG S: -1.85
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5