[(3R,4R)-1-[(1-benzyl-1H-indol-6-yl)methyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 566251
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: n1(c2c(cc1)ccc(c2)CN1C[C@H]([C@H](C1)CO)CN(C)C)Cc1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1ccc2c(c1)n(cc2)Cc1ccccc1
• InChI: InChI=1S/C24H31N3O/c1-25(2)15-22-16-26(17-23(22)18-28)13-20-8-9-21-10-11-27(24(21)12-20)14-19-6-4-3-5-7-19/h3-12,22-23,28H,13-18H2,1-2H3/t22-,23-/m1/s1
• InChIKey: RZQLLHGAQJOUTP-DHIUTWEWSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(1-benzyl-1H-indol-6-yl)methyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(1-benzylindol-6-yl)methyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(1-benzyl-1H-indol-6-yl)methyl]-4-[(dimethylamino)methyl]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): -2.423043
• LogD (pH = 7.4): 0.18517126
• Log P: 3.0157995
• 摩尔折射率: 117.0673 cm^3
• 极化性: 46.50283 Å^3
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.43
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 7