(3R,4S)-4-cyclopropyl-1-(6-cyclopropylpyrimidin-4-yl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 509061
• 分子式: C16H24N4
• 平均质量: 272.38856
• 单一同位素质量: 272.20009679
• SMILES: N1(c2cc(C3CC3)ncn2)C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1C1CC1)c1ncnc(c1)C1CC1)C
• InChI: InChI=1S/C16H24N4/c1-19(2)15-9-20(8-13(15)11-3-4-11)16-7-14(12-5-6-12)17-10-18-16/h7,10-13,15H,3-6,8-9H2,1-2H3/t13-,15+/m1/s1
• InChIKey: HRKWNDNOSAUYKL-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(6-cyclopropylpyrimidin-4-yl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(6-cyclopropylpyrimidin-4-yl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-(6-cyclopropyl-4-pyrimidinyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2465891
• LogD (pH = 7.4): 0.42738217
• Log P: 2.377435
• 摩尔折射率: 81.8046 cm^3
• 极化性: 31.033867 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 1.62
• LOG S: -1.56
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4