5-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-2-cyclopropyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 463282
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(C(=O)N2C[C@H](C3CC3)[C@H](C2)N)c(=O)[nH]c(nc1)C1CC1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C15H20N4O2/c16-12-7-19(6-11(12)8-1-2-8)15(21)10-5-17-13(9-3-4-9)18-14(10)20/h5,8-9,11-12H,1-4,6-7,16H2,(H,17,18,20)/t11-,12+/m1/s1
• InChIKey: YTCXKLTUMPFSPB-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-2-cyclopropyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-2-cyclopropyl-3H-pyrimidin-4-one
• 别名: 5-{[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]carbonyl}-2-cyclopropyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.818161
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5631187
• LogD (pH = 7.4): -2.4577022
• Log P: -1.3029641
• 摩尔折射率: 76.719 cm^3
• 极化性: 29.900702 Å^3
• 极化表面积: 87.79 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: 4
• 质子供体: 2
• Log P: -1.22
• LOG S: -1.57
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 3