(2S,4R)-N-methyl-1-(2-phenylethyl)-4-[3-(1H-1,2,3,4-tetrazol-1-yl)propanamido]pyrrolidine-2-carboxamide

• ChemBase编号: 827019
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)CCn1nnnc1)CCc1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1CCc1ccccc1)NC(=O)CCn1cnnn1
• InChI: InChI=1S/C18H25N7O2/c1-19-18(27)16-11-15(21-17(26)8-10-25-13-20-22-23-25)12-24(16)9-7-14-5-3-2-4-6-14/h2-6,13,15-16H,7-12H2,1H3,(H,19,27)(H,21,26)/t15-,16+/m1/s1
• InChIKey: DBXWTDASOTWAJP-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.11599
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1384604
• LogD (pH = 7.4): -0.64439833
• Log P: -0.42890504
• 摩尔折射率: 113.5396 cm^3
• 极化性: 38.420555 Å^3
• 极化表面积: 105.04 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: 6
• 质子供体: 2
• Log P: -0.74
• LOG S: -2.59
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 8