(3R,4S)-4-cyclopropyl-N,N-dimethyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-amine

• ChemBase编号: 368555
• 分子式: C14H22N4
• 平均质量: 246.35128
• 单一同位素质量: 246.18444672
• SMILES: [C@H]1([C@H](CN(C1)Cc1cncnc1)N(C)C)C1CC1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1C1CC1)Cc1cncnc1)C
• InChI: InChI=1S/C14H22N4/c1-17(2)14-9-18(8-13(14)12-3-4-12)7-11-5-15-10-16-6-11/h5-6,10,12-14H,3-4,7-9H2,1-2H3/t13-,14+/m1/s1
• InChIKey: GRILERFLUFTPOQ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-N,N-dimethyl-1-(5-pyrimidinylmethyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8833764
• LogD (pH = 7.4): -1.6380926
• Log P: 0.705164
• 摩尔折射率: 73.6145 cm^3
• 极化性: 28.551481 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: 4
• 质子供体: 0
• Log P: -0.24
• LOG S: 0.21
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4