3-[(dimethylamino)methyl]-1-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}pyrrolidin-3-ol

• ChemBase编号: 778566
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: c12oc3c(c1cccc2CN1CC(CC1)(CN(C)C)O)cccc3
• Canonical SMILES: CN(CC1(O)CCN(C1)Cc1cccc2c1oc1c2cccc1)C
• InChI: InChI=1S/C20H24N2O2/c1-21(2)13-20(23)10-11-22(14-20)12-15-6-5-8-17-16-7-3-4-9-18(16)24-19(15)17/h3-9,23H,10-14H2,1-2H3
• InChIKey: OQPCGUZSCDNXKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}pyrrolidin-3-ol
• 别名: 1-(dibenzo[b,d]furan-4-ylmethyl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.003429
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1005888
• LogD (pH = 7.4): -0.56434596
• Log P: 2.2931569
• 摩尔折射率: 96.5371 cm^3
• 极化性: 39.997566 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.2
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 4