3-[(dimethylamino)methyl]-1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 427823
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: c1(c(cc2c(c1)CCC2)OCC)CN1CC(CC1)(CN(C)C)O
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1CCC(C1)(O)CN(C)C
• InChI: InChI=1S/C19H30N2O2/c1-4-23-18-11-16-7-5-6-15(16)10-17(18)12-21-9-8-19(22,14-21)13-20(2)3/h10-11,22H,4-9,12-14H2,1-3H3
• InChIKey: HZVBSIAFIYHVGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.002667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3327549
• LogD (pH = 7.4): 0.17872357
• Log P: 2.3219779
• 摩尔折射率: 95.4613 cm^3
• 极化性: 37.005566 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.75
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6