1-{2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 380258
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H30N4O3/c1-14-7-15(2)23(19(26)20-14)12-18(25)22-10-16(8-17(11-22)13-24)9-21-5-3-4-6-21/h7,16-17,24H,3-6,8-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: WPMBNQLXMRUYQK-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[(3R*,5R*)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.364971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3380303
• LogD (pH = 7.4): -3.0895245
• Log P: -0.94157773
• 摩尔折射率: 101.9841 cm^3
• 极化性: 38.60847 Å^3
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.55
• LOG S: -3.08
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5