4-{[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase编号: 321983
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c(c(ncc1CO)C)O)CN1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1c(CO)cnc(c1O)C
• InChI: InChI=1S/C21H29N3O3/c1-14-21(26)19(16(13-25)9-22-14)11-24-10-18(20(12-24)23(2)3)15-5-7-17(27-4)8-6-15/h5-9,18,20,25-26H,10-13H2,1-4H3/t18-,20+/m0/s1
• InChIKey: AGBCBFNWZOUBLA-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC传统名: 4-{[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• 别名: 4-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.648967
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.022814
• LogD (pH = 7.4): -0.17430404
• Log P: 0.23269467
• 摩尔折射率: 107.3924 cm^3
• 极化性: 41.498707 Å^3
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.75
• LOG S: -1.54
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 6