1-{3-[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]-3-oxopropyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 384567
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N1C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCC(=O)N1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C18H28N4O3/c1-13-10-14(2)22(18(25)19-13)9-6-17(24)21-11-15(16(23)12-21)20-7-4-3-5-8-20/h10,15-16,23H,3-9,11-12H2,1-2H3/t15-,16-/m0/s1
• InChIKey: HWEXWCVRYKNTCJ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]-3-oxopropyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{3-[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{3-[(3S*,4S*)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.165796
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2523074
• LogD (pH = 7.4): -1.4848422
• Log P: -0.48225915
• 摩尔折射率: 96.4955 cm^3
• 极化性: 36.772644 Å^3
• 极化表面积: 76.45 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: 1
• Log P: 0.94
• LOG S: -2.54
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4