3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,5,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 756229
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1cc(C)c(n(c1=O)C)C
• InChI: InChI=1S/C17H27N3O3/c1-11-6-15(16(22)19(5)12(11)2)17(23)20-8-13(7-18(3)4)14(9-20)10-21/h6,13-14,21H,7-10H2,1-5H3/t13-,14-/m1/s1
• InChIKey: PLHSCSFKZSQBDC-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,5,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,5,6-trimethylpyridin-2-one
• 别名: 3-{[(3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)-1-pyrrolidinyl]carbonyl}-1,5,6-trimethyl-2(1H)-pyridinone

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): -4.325574
• LogD (pH = 7.4): -2.8428335
• Log P: -1.0321295
• 摩尔折射率: 92.6038 cm^3
• 极化性: 34.67385 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.01
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 4