[3-({1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 397394
• 分子式: C23H29NO2
• 平均质量: 351.48186
• 单一同位素质量: 351.21982917
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)Cc1cc2CCCc2cc1OC
• InChI: InChI=1S/C23H29NO2/c1-26-23-13-21-7-3-6-20(21)12-22(23)15-24-9-8-18(14-24)10-17-4-2-5-19(11-17)16-25/h2,4-5,11-13,18,25H,3,6-10,14-16H2,1H3
• InChIKey: WJPLVCYQKPBSBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-({1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [3-({1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: [3-({1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.043491
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0414554
• LogD (pH = 7.4): 2.5057964
• Log P: 4.34645
• 摩尔折射率: 107.4696 cm^3
• 极化性: 41.326317 Å^3
• 极化表面积: 32.7 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: 4.07
• LOG S: -4.23
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6