(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]pyrrolidin-3-amine

• ChemBase编号: 838903
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)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)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C21H24N6O/c1-14-8-10-15(11-9-14)18-12-27(13-19(18)26(2)3)21(28)17-7-5-4-6-16(17)20-22-24-25-23-20/h4-11,18-19H,12-13H2,1-3H3,(H,22,23,24,25)/t18-,19+/m0/s1
• InChIKey: ZVFROIOCEMJBSP-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-[2-(1H-tetrazol-5-yl)benzoyl]pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 4.133235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.61674255
• LogD (pH = 7.4): 0.675941
• Log P: 0.63003314
• 摩尔折射率: 122.4303 cm^3
• 极化性: 41.705482 Å^3
• 极化表面积: 78.01 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: 1
• Log P: 1.17
• LOG S: -2.94
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4