(3R,4S)-4-cyclopropyl-1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 706201
• 分子式: C17H28N4
• 平均质量: 288.43102
• 单一同位素质量: 288.23139692
• SMILES: c1(c(n(nc1)C)C1CC1)CN1C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1C1CC1)Cc1cnn(c1C1CC1)C)C
• InChI: InChI=1S/C17H28N4/c1-19(2)16-11-21(10-15(16)12-4-5-12)9-14-8-18-20(3)17(14)13-6-7-13/h8,12-13,15-16H,4-7,9-11H2,1-3H3/t15-,16+/m1/s1
• InChIKey: YJLKRYPFBULBAQ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-N,N-dimethylpyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-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): -2.146945
• LogD (pH = 7.4): -0.78325343
• Log P: 1.6798651
• 摩尔折射率: 98.1967 cm^3
• 极化性: 33.6267 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: 1.31
• LOG S: -1.42
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5