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

• ChemBase编号: 479312
• 分子式: C14H20N4
• 平均质量: 244.3354
• 单一同位素质量: 244.16879666
• SMILES: N1(c2cc(C3CC3)ncn2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C14H20N4/c15-12-7-18(6-11(12)9-1-2-9)14-5-13(10-3-4-10)16-8-17-14/h5,8-12H,1-4,6-7,15H2/t11-,12+/m1/s1
• InChIKey: MRGCJIFAPWRRGX-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7623892
• LogD (pH = 7.4): -0.8036436
• Log P: 1.5618067
• 摩尔折射率: 71.7353 cm^3
• 极化性: 27.34893 Å^3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -0.9
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 3