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

• ChemBase编号: 690583
• 分子式: C14H28N6
• 平均质量: 280.41232
• 单一同位素质量: 280.23754493
• SMILES: n1nn(c(n1)C)CCCN1C[C@H]([C@@H](C1)N(C)C)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)CCCn1nnnc1C
• InChI: InChI=1S/C14H28N6/c1-5-7-13-10-19(11-14(13)18(3)4)8-6-9-20-12(2)15-16-17-20/h13-14H,5-11H2,1-4H3/t13-,14-/m1/s1
• InChIKey: LJUGNFBIAAJZGT-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1183128
• LogD (pH = 7.4): -1.7956612
• Log P: 0.88968796
• 摩尔折射率: 95.0639 cm^3
• 极化性: 31.496254 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -1.07
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7