N-[(3R,4S)-4-cyclopropyl-1-(1H-1,2,3-triazol-4-ylmethyl)pyrrolidin-3-yl]butane-1-sulfonamide

• ChemBase编号: 721487
• 分子式: C14H25N5O2S
• 平均质量: 327.4456
• 单一同位素质量: 327.17289607
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1nn[nH]c1)CCCC
• Canonical SMILES: CCCCS(=O)(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1c[nH]nn1
• InChI: InChI=1S/C14H25N5O2S/c1-2-3-6-22(20,21)17-14-10-19(8-12-7-15-18-16-12)9-13(14)11-4-5-11/h7,11,13-14,17H,2-6,8-10H2,1H3,(H,15,16,18)/t13-,14+/m1/s1
• InChIKey: OYLGBMVJYNVIMY-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.804204
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.32033864
• LogD (pH = 7.4): 0.5516883
• Log P: 0.60779977
• 摩尔折射率: 85.4453 cm^3
• 极化性: 33.77994 Å^3
• 极化表面积: 90.98 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: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -1.6
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7