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

• ChemBase编号: 327626
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(C(=O)c2cc(nc(=O)[nH]2)C(C)(C)C)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: O=c1[nH]c(cc(n1)C(C)(C)C)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C16H24N4O2/c1-16(2,3)13-6-12(18-15(22)19-13)14(21)20-7-10(9-4-5-9)11(17)8-20/h6,9-11H,4-5,7-8,17H2,1-3H3,(H,18,19,22)/t10-,11+/m1/s1
• InChIKey: DJDDTWQFDYUCMT-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-4-tert-butyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-6-tert-butyl-3H-pyrimidin-2-one
• 别名: 6-{[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]carbonyl}-4-tert-butyl-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.491264
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3569486
• LogD (pH = 7.4): -1.1516854
• Log P: -0.19921665
• 摩尔折射率: 84.4588 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.04
• LOG S: -1.84
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 3