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

• ChemBase编号: 593000
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)Cc2cc3c([nH]c4c3cccc4)cc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)Cc1ccc2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H27N3O2/c1-24(2)11-16-12-25(13-17(16)14-26)22(27)10-15-7-8-21-19(9-15)18-5-3-4-6-20(18)23-21/h3-9,16-17,23,26H,10-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: MPAJHIBGVWEBIH-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.822684
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8701566
• LogD (pH = 7.4): -0.38742223
• Log P: 1.4232894
• 摩尔折射率: 108.2662 cm^3
• 极化性: 44.13883 Å^3
• 极化表面积: 59.57 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: 3
• 质子供体: 2
• Log P: 1.9
• LOG S: -4.6
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 5