(3S,4R)-N,N-dimethyl-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 360962
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)c1nnnn1c1ccccc1)C
• InChI: InChI=1S/C16H24N6/c1-12(2)14-10-21(11-15(14)20(3)4)16-17-18-19-22(16)13-8-6-5-7-9-13/h5-9,12,14-15H,10-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: DYQRLYFEGNDUIW-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.33050513
• LogD (pH = 7.4): 1.1233358
• Log P: 2.9807217
• 摩尔折射率: 91.0465 cm^3
• 极化性: 34.163998 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -2.06
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4