1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 780533
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C22H31N3O2/c1-16-20(19-7-3-4-8-21(19)23-16)11-22(27)25-13-17(18(14-25)15-26)12-24-9-5-2-6-10-24/h3-4,7-8,17-18,23,26H,2,5-6,9-15H2,1H3/t17-,18-/m1/s1
• InChIKey: LUIFVMLAQKWZPE-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
• 别名: [(3R*,4R*)-1-[(2-methyl-1H-indol-3-yl)acetyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.359352
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8784741
• LogD (pH = 7.4): -0.46457353
• Log P: 1.4543389
• 摩尔折射率: 109.2302 cm^3
• 极化性: 43.143948 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: 2.04
• LOG S: -3.64
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 5