(2S,4S)-4-amino-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 671792
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)Cc1cnc(nc1)C1CCCCC1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cnc(nc1)C1CCCCC1)N
• InChI: InChI=1S/C17H27N5O/c1-19-17(23)15-7-14(18)11-22(15)10-12-8-20-16(21-9-12)13-5-3-2-4-6-13/h8-9,13-15H,2-7,10-11,18H2,1H3,(H,19,23)/t14-,15-/m0/s1
• InChIKey: GDSLROXVGMGYLU-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.987003
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3835804
• LogD (pH = 7.4): -1.1826724
• Log P: 0.76643467
• 摩尔折射率: 90.1568 cm^3
• 极化性: 35.202274 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.11
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4