[(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(1H-indole-6-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 588049
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C21H29N3O3/c25-13-15-4-7-23(8-5-15)10-18-11-24(12-19(18)14-26)21(27)17-2-1-16-3-6-22-20(16)9-17/h1-3,6,9,15,18-19,22,25-26H,4-5,7-8,10-14H2/t18-,19-/m1/s1
• InChIKey: FYGNLALBQYXWLG-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.795516
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.02994
• LogD (pH = 7.4): -1.4687015
• Log P: 0.20290644
• 摩尔折射率: 106.4294 cm^3
• 极化性: 41.77138 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 3
• Log P: -0.59
• LOG S: -2.71
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5