(3R,4S)-4-cyclopropyl-1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 863247
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)N(C)C)C2CC2)c([nH]nc1C)C1CC1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1C1CC1)C(=O)c1c(C)n[nH]c1C1CC1)C
• InChI: InChI=1S/C17H26N4O/c1-10-15(16(19-18-10)12-6-7-12)17(22)21-8-13(11-4-5-11)14(9-21)20(2)3/h11-14H,4-9H2,1-3H3,(H,18,19)/t13-,14+/m1/s1
• InChIKey: DVAUAOACZPYKIP-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.853191
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1895406
• LogD (pH = 7.4): -0.62820905
• Log P: 1.0441549
• 摩尔折射率: 87.9013 cm^3
• 极化性: 33.099262 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.23
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4