(3R,4S)-4-cyclopropyl-N,N-dimethyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-amine

• ChemBase编号: 517288
• 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)Cc1ncccn1)N(C)C)C1CC1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1C1CC1)Cc1ncccn1)C
• InChI: InChI=1S/C14H22N4/c1-17(2)13-9-18(8-12(13)11-4-5-11)10-14-15-6-3-7-16-14/h3,6-7,11-13H,4-5,8-10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: AETHTEVTUIBJKC-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-N,N-dimethyl-1-(2-pyrimidinylmethyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.401734
• LogD (pH = 7.4): -1.1612865
• Log P: 1.1454524
• 摩尔折射率: 73.1252 cm^3
• 极化性: 28.553162 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: 0.87
• LOG S: -0.73
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4