(3R,4S)-4-cyclopropyl-1-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-amine

• ChemBase编号: 476988
• 分子式: C17H27N5
• 平均质量: 301.42978
• 单一同位素质量: 301.22664589
• SMILES: n1c(nc(cc1N1C[C@H](C2CC2)[C@H](C1)N)C)N1CCCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCCC1)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C17H27N5/c1-12-9-16(20-17(19-12)21-7-3-2-4-8-21)22-10-14(13-5-6-13)15(18)11-22/h9,13-15H,2-8,10-11,18H2,1H3/t14-,15+/m1/s1
• InChIKey: MPGITSNSQDYQEM-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3206995
• LogD (pH = 7.4): -0.36461842
• Log P: 2.4192066
• 摩尔折射率: 90.8527 cm^3
• 极化性: 34.014362 Å^3
• 极化表面积: 58.28 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: 2.89
• LOG S: -2.86
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3