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

• ChemBase编号: 700568
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: n1(c2c(c3c1cccc3)cc(CC(=O)N1C[C@H]([C@H](C1)CO)CN(C)C)cc2)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)Cc1ccc2c(c1)c1ccccc1n2C
• InChI: InChI=1S/C23H29N3O2/c1-24(2)12-17-13-26(14-18(17)15-27)23(28)11-16-8-9-22-20(10-16)19-6-4-5-7-21(19)25(22)3/h4-10,17-18,27H,11-15H2,1-3H3/t17-,18-/m1/s1
• InChIKey: HBVOEFZNBZAENX-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6464806
• LogD (pH = 7.4): -0.16374616
• Log P: 1.6469654
• 摩尔折射率: 113.1629 cm^3
• 极化性: 45.90168 Å^3
• 极化表面积: 48.71 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: 1
• Log P: 2.17
• LOG S: -4.93
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 5