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

• ChemBase编号: 568435
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)Cc2c[nH]c3c2cccc3)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H29N3O2/c25-15-18-14-24(13-17(18)12-23-8-4-1-5-9-23)21(26)10-16-11-22-20-7-3-2-6-19(16)20/h2-3,6-7,11,17-18,22,25H,1,4-5,8-10,12-15H2/t17-,18-/m1/s1
• InChIKey: QISDUHJVIBIJOV-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-(1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone
• 别名: [(3R*,4R*)-1-(1H-indol-3-ylacetyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.327845
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0780354
• LogD (pH = 7.4): -0.66413486
• Log P: 1.2547777
• 摩尔折射率: 104.0805 cm^3
• 极化性: 41.38006 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: 1.58
• LOG S: -3.14
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 5