(3R,4S)-1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 598512
• 分子式: C14H23ClN4O
• 平均质量: 298.81162
• 单一同位素质量: 298.15603906
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)N(C)C)C(C)C)c(cn(n1)C)Cl
• Canonical SMILES: Cn1nc(c(c1)Cl)C(=O)N1C[C@@H]([C@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C14H23ClN4O/c1-9(2)10-6-19(8-12(10)17(3)4)14(20)13-11(15)7-18(5)16-13/h7,9-10,12H,6,8H2,1-5H3/t10-,12+/m1/s1
• InChIKey: XQLNJFPWWMWUJT-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-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): -1.3668158
• LogD (pH = 7.4): 0.19363447
• Log P: 1.866751
• 摩尔折射率: 92.4177 cm^3
• 极化性: 31.05003 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.66
• LOG S: -1.94
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3