(3R,4S)-4-phenyl-1-[2-(1H-1,2,3,4-tetrazol-1-yl)pyridine-4-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 730521
• 分子式: C17H17N7O
• 平均质量: 335.36318
• 单一同位素质量: 335.1494582
• SMILES: N1(C(=O)c2cc(n3nnnc3)ncc2)C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnn1)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C17H17N7O/c18-15-10-23(9-14(15)12-4-2-1-3-5-12)17(25)13-6-7-19-16(8-13)24-11-20-21-22-24/h1-8,11,14-15H,9-10,18H2/t14-,15+/m1/s1
• InChIKey: GHMCHEXATXKLFQ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-phenyl-1-[2-(1H-1,2,3,4-tetrazol-1-yl)pyridine-4-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-phenyl-1-[2-(1,2,3,4-tetrazol-1-yl)pyridine-4-carbonyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-phenyl-1-[2-(1H-tetrazol-1-yl)isonicotinoyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4519398
• LogD (pH = 7.4): -1.1306456
• Log P: 0.44979328
• 摩尔折射率: 95.0491 cm^3
• 极化性: 34.703957 Å^3
• 极化表面积: 102.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.94
• LOG S: -2.15
• 极化表面积: 102.82 Å^2
• 可自由旋转的化学键: 3