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

• ChemBase编号: 755169
• 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]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H30N4O3/c1-14-8-15(2)23(19(26)20-14)12-18(25)22-10-16(17(11-22)13-24)9-21-6-4-3-5-7-21/h8,16-17,24H,3-7,9-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: LWNYOPIVUMZNON-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.353954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2743907
• LogD (pH = 7.4): -2.86049
• 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: -0.38
• LOG S: -2.83
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5