[(3R,4R)-1-[(3,5-dimethyl-1H-indol-2-yl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 593148
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)CN1C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C23H36N4O/c1-17-5-6-22-21(11-17)18(2)23(24-22)15-27-13-19(20(14-27)16-28)12-26-8-4-7-25(3)9-10-26/h5-6,11,19-20,24,28H,4,7-10,12-16H2,1-3H3/t19-,20-/m1/s1
• InChIKey: TXXSTBDFXPUQAM-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(3,5-dimethyl-1H-indol-2-yl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(3,5-dimethyl-1H-indol-2-yl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(3,5-dimethyl-1H-indol-2-yl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.406885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.513768
• LogD (pH = 7.4): -1.7438235
• Log P: 1.9215736
• 摩尔折射率: 118.4334 cm^3
• 极化性: 46.798214 Å^3
• 极化表面积: 45.74 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: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -2.43
• 极化表面积: 45.74 Å^2
• 可自由旋转的化学键: 5