[(3R,4R)-1-(1H-indole-6-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 744687
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C20H27N3O2/c24-14-18-13-23(12-17(18)11-22-8-2-1-3-9-22)20(25)16-5-4-15-6-7-21-19(15)10-16/h4-7,10,17-18,21,24H,1-3,8-9,11-14H2/t17-,18-/m1/s1
• InChIKey: RJHUUEKWFHIIHP-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1H-indole-6-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(1H-indole-6-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(1H-indol-6-ylcarbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.899527
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0494795
• LogD (pH = 7.4): -0.61872846
• Log P: 1.2746122
• 摩尔折射率: 100.0291 cm^3
• 极化性: 39.31966 Å^3
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.18
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 4