[(3R,4R)-1-[(1-ethyl-1H-indol-6-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 324405
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1cc2n(ccc2cc1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1ccc2c(c1)n(CC)cc2
• InChI: InChI=1S/C22H33N3O/c1-2-25-11-8-19-7-6-18(12-22(19)25)13-24-15-20(21(16-24)17-26)14-23-9-4-3-5-10-23/h6-8,11-12,20-21,26H,2-5,9-10,13-17H2,1H3/t20-,21-/m1/s1
• InChIKey: LDZLFTCDEYIERZ-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1121063
• LogD (pH = 7.4): -0.57068944
• Log P: 2.4985006
• 摩尔折射率: 109.3453 cm^3
• 极化性: 43.509083 Å^3
• 极化表面积: 31.64 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: 1
• Log P: 2.83
• LOG S: -3.2
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 6