[(3R,4R)-1-[(1-methyl-1H-indol-2-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 794572
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: c1(n(c2c(c1)cccc2)C)CN1C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C21H31N3O/c1-22-20(11-17-7-3-4-8-21(17)22)15-24-13-18(19(14-24)16-25)12-23-9-5-2-6-10-23/h3-4,7-8,11,18-19,25H,2,5-6,9-10,12-16H2,1H3/t18-,19-/m1/s1
• InChIKey: RYRJIBZTJMMRDS-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(1-methyl-1H-indol-2-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(1-methylindol-2-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(1-methyl-1H-indol-2-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3929136
• LogD (pH = 7.4): -0.907709
• Log P: 2.0616937
• 摩尔折射率: 104.4742 cm^3
• 极化性: 41.663902 Å^3
• 极化表面积: 31.64 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: 1
• Log P: 2.29
• LOG S: -2.64
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 5