(2S,4S)-N-ethyl-1-(furan-2-ylmethyl)-4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanamido]pyrrolidine-2-carboxamide

• ChemBase编号: 571172
• 分子式: C17H25N7O3
• 平均质量: 375.4255
• 单一同位素质量: 375.2018877
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCn1nnnc1C)Cc1occc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccco1)NC(=O)CCn1nnnc1C
• InChI: InChI=1S/C17H25N7O3/c1-3-18-17(26)15-9-13(10-23(15)11-14-5-4-8-27-14)19-16(25)6-7-24-12(2)20-21-22-24/h4-5,8,13,15H,3,6-7,9-11H2,1-2H3,(H,18,26)(H,19,25)/t13-,15-/m0/s1
• InChIKey: LPDRCVVHTCKSSR-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(furan-2-ylmethyl)-4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(furan-2-ylmethyl)-4-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propanamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(2-furylmethyl)-4-{[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.568654
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0940578
• LogD (pH = 7.4): -1.2154775
• Log P: -1.177447
• 摩尔折射率: 110.3648 cm^3
• 极化性: 37.190292 Å^3
• 极化表面积: 118.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.74
• LOG S: -1.76
• 极化表面积: 118.18 Å^2
• 可自由旋转的化学键: 8