2-(9H-carbazol-3-yl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 772699
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(C(=O)Cc2cc3c([nH]c4c3cccc4)cc2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1ccc2c(c1)c1ccccc1[nH]2)C
• InChI: InChI=1S/C23H29N3O3/c1-25(8-9-27)12-17-13-26(14-18(17)15-28)23(29)11-16-6-7-22-20(10-16)19-4-2-3-5-21(19)24-22/h2-7,10,17-18,24,27-28H,8-9,11-15H2,1H3/t17-,18-/m1/s1
• InChIKey: OBDAHSRLSPMJCS-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(9H-carbazol-3-yl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(9H-carbazol-3-yl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• 别名: 2-[{[(3R*,4R*)-1-(9H-carbazol-3-ylacetyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 14.754726
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.466371
• LogD (pH = 7.4): -0.87169963
• Log P: 0.7331874
• 摩尔折射率: 114.5585 cm^3
• 极化性: 46.564114 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.51
• LOG S: -4.48
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7