4-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 608831
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(C(=O)c2nc(=O)[nH]c(c2)CC(C)C)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: CC(Cc1[nH]c(=O)nc(c1)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1)C
• InChI: InChI=1S/C16H24N4O2/c1-9(2)5-11-6-14(19-16(22)18-11)15(21)20-7-12(10-3-4-10)13(17)8-20/h6,9-10,12-13H,3-5,7-8,17H2,1-2H3,(H,18,19,22)/t12-,13+/m1/s1
• InChIKey: QAASBAIDCQYKCP-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one
• 别名: 4-{[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]carbonyl}-6-isobutylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.833265
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4106627
• LogD (pH = 7.4): -1.3816966
• Log P: 0.069304585
• 摩尔折射率: 84.7387 cm^3
• 极化性: 32.456524 Å^3
• 极化表面积: 87.79 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: 2
• Log P: 0.47
• LOG S: -1.82
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 4