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

• ChemBase编号: 795631
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: N1(C(=O)c2cc(=O)c(c[nH]2)OC)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1[nH]cc(c(=O)c1)OC
• InChI: InChI=1S/C15H23N3O4/c1-17(2)6-10-7-18(8-11(10)9-19)15(21)12-4-13(20)14(22-3)5-16-12/h4-5,10-11,19H,6-9H2,1-3H3,(H,16,20)/t10-,11-/m1/s1
• InChIKey: MRRMTFMCTHUQJM-GHMZBOCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.321153
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.428079
• LogD (pH = 7.4): -2.685669
• Log P: -1.8420646
• 摩尔折射率: 85.1267 cm^3
• 极化性: 31.721834 Å^3
• 极化表面积: 82.11 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: 2
• Log P: -2.92
• LOG S: -0.27
• 极化表面积: 85.87 Å^2
• 可自由旋转的化学键: 5