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

• ChemBase编号: 717460
• 分子式: C14H26N6
• 平均质量: 278.39644
• 单一同位素质量: 278.22189486
• SMILES: n1nn(c(n1)C)CCCN1C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1C1CC1)CCCn1nnnc1C)C
• InChI: InChI=1S/C14H26N6/c1-11-15-16-17-20(11)8-4-7-19-9-13(12-5-6-12)14(10-19)18(2)3/h12-14H,4-10H2,1-3H3/t13-,14+/m1/s1
• InChIKey: CMILYWJFCGZWJB-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.7878623
• LogD (pH = 7.4): -2.4656255
• Log P: 0.2684125
• 摩尔折射率: 93.2093 cm^3
• 极化性: 30.770082 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.27
• LOG S: -1.76
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6