[(3R,4R)-1-(1H-indol-5-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 500109
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H29N3O/c24-15-19-14-23(13-18(19)12-22-8-2-1-3-9-22)11-16-4-5-20-17(10-16)6-7-21-20/h4-7,10,18-19,21,24H,1-3,8-9,11-15H2/t18-,19-/m1/s1
• InChIKey: DJYRSQYXYAIGQB-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1H-indol-5-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(1H-indol-5-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(1H-indol-5-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.375898
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.743246
• LogD (pH = 7.4): -1.20521
• Log P: 1.9180166
• 摩尔折射率: 99.7 cm^3
• 极化性: 39.900105 Å^3
• 极化表面积: 42.5 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: 1.9
• LOG S: -2.2
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 5