(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]pyrrolidin-3-amine

• ChemBase编号: 531774
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: N1(C(=O)c2ccc(n3nnnc3)cc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C21H24N6O/c1-15-4-6-16(7-5-15)19-12-26(13-20(19)25(2)3)21(28)17-8-10-18(11-9-17)27-14-22-23-24-27/h4-11,14,19-20H,12-13H2,1-3H3/t19-,20+/m0/s1
• InChIKey: KYFDXROSFKSDEV-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[4-(1,2,3,4-tetrazol-1-yl)benzoyl]pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-[4-(1H-tetrazol-1-yl)benzoyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.50788575
• LogD (pH = 7.4): 1.2354782
• Log P: 2.402058
• 摩尔折射率: 112.003 cm^3
• 极化性: 41.694633 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.94
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4