(3R,4S)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 734016
• 分子式: C17H32N4
• 平均质量: 292.46278
• 单一同位素质量: 292.26269704
• SMILES: c1(c(n(nc1C)CC)C)CN1C[C@@H]([C@H](C1)N(C)C)C(C)C
• Canonical SMILES: CCn1nc(c(c1C)CN1C[C@@H]([C@H](C1)C(C)C)N(C)C)C
• InChI: InChI=1S/C17H32N4/c1-8-21-14(5)16(13(4)18-21)10-20-9-15(12(2)3)17(11-20)19(6)7/h12,15,17H,8-11H2,1-7H3/t15-,17+/m1/s1
• InChIKey: MNCABZONLVQGAD-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6861482
• LogD (pH = 7.4): -0.30940694
• Log P: 2.2079997
• 摩尔折射率: 102.1456 cm^3
• 极化性: 35.01477 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.23
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5