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

• ChemBase编号: 616902
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H31N3O2/c26-16-19-15-25(14-18(19)13-24-10-4-1-5-11-24)22(27)9-8-17-12-23-21-7-3-2-6-20(17)21/h2-3,6-7,12,18-19,23,26H,1,4-5,8-11,13-16H2/t18-,19-/m1/s1
• InChIKey: XCQCLNGEXRLQCW-RTBURBONSA-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]-3-(1H-indol-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• 别名: [(3R*,4R*)-1-[3-(1H-indol-3-yl)propanoyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.345942
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.633467
• LogD (pH = 7.4): -0.21956626
• Log P: 1.6993463
• 摩尔折射率: 108.6815 cm^3
• 极化性: 43.225933 Å^3
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.68
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 6