1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 724050
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ccc(n(c1=O)CC)C
• InChI: InChI=1S/C20H31N3O3/c1-3-23-15(2)7-8-18(20(23)26)19(25)22-12-16(17(13-22)14-24)11-21-9-5-4-6-10-21/h7-8,16-17,24H,3-6,9-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: VBKZWTUTQDTJBC-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyridin-2-one
• 别名: 1-ethyl-3-{[(3R*,4R*)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4109154
• LogD (pH = 7.4): -2.0172136
• Log P: -0.06831676
• 摩尔折射率: 105.2124 cm^3
• 极化性: 39.46532 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.33
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 5