2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[(3R,4S)-4-cyclopropyl-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 410429
• 分子式: C17H23N7O3
• 平均质量: 373.40962
• 单一同位素质量: 373.18623763
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)NC(=O)Cn2c(nnn2)N)C2CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)N1C[C@@H]([C@H](C1)NC(=O)Cn1nnnc1N)C1CC1
• InChI: InChI=1S/C17H23N7O3/c1-9-5-12(10(2)27-9)16(26)23-6-13(11-3-4-11)14(7-23)19-15(25)8-24-17(18)20-21-22-24/h5,11,13-14H,3-4,6-8H2,1-2H3,(H,19,25)(H2,18,20,22)/t13-,14+/m1/s1
• InChIKey: MUEMMBCNMMSLQX-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[(3R,4S)-4-cyclopropyl-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-N-[(3R,4S)-4-cyclopropyl-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]acetamide
• 别名: 2-(5-amino-1H-tetrazol-1-yl)-N-[(3R*,4S*)-4-cyclopropyl-1-(2,5-dimethyl-3-furoyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.445329
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.56277937
• LogD (pH = 7.4): -0.5627788
• Log P: -0.5627787
• 摩尔折射率: 110.6158 cm^3
• 极化性: 35.84259 Å^3
• 极化表面积: 132.17 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: 6
• 质子供体: 2
• Log P: -0.53
• LOG S: -2.78
• 极化表面积: 132.17 Å^2
• 可自由旋转的化学键: 5