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

• ChemBase编号: 336779
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C17H24N6O/c1-4-7-12-10-23(11-15(12)22(2)3)17(24)14-9-6-5-8-13(14)16-18-20-21-19-16/h5-6,8-9,12,15H,4,7,10-11H2,1-3H3,(H,18,19,20,21)/t12-,15-/m1/s1
• InChIKey: INQILSMZFFTDEN-IUODEOHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1332536
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14298296
• LogD (pH = 7.4): -0.11168556
• Log P: -0.12034968
• 摩尔折射率: 106.4961 cm^3
• 极化性: 35.873272 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.03
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5