N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]-5-methyl-2H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 329980
• 分子式: C14H25N5O3S
• 平均质量: 343.445
• 单一同位素质量: 343.16781069
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CCS(=O)(=O)C)CCC)n[nH]nc1C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1n[nH]nc1C)CCS(=O)(=O)C
• InChI: InChI=1S/C14H25N5O3S/c1-4-5-11-8-19(6-7-23(3,21)22)9-12(11)15-14(20)13-10(2)16-18-17-13/h11-12H,4-9H2,1-3H3,(H,15,20)(H,16,17,18)/t11-,12-/m0/s1
• InChIKey: DYCBMVXRLWBGBI-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]-5-methyl-2H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]-5-methyl-2H-1,2,3-triazole-4-carboxamide
• 别名: 5-methyl-N-{(3R*,4S*)-1-[2-(methylsulfonyl)ethyl]-4-propyl-3-pyrrolidinyl}-2H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.361241
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8715026
• LogD (pH = 7.4): -0.9763845
• Log P: -1.0103933
• 摩尔折射率: 89.1401 cm^3
• 极化性: 34.332718 Å^3
• 极化表面积: 108.05 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: 6
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.55
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 7