[(3R,4R)-4-[(dimethylamino)methyl]-1-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 580663
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c12oc3c(c1cccc2CN1C[C@H]([C@H](C1)CO)CN(C)C)cccc3
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C21H26N2O2/c1-22(2)10-16-12-23(13-17(16)14-24)11-15-6-5-8-19-18-7-3-4-9-20(18)25-21(15)19/h3-9,16-17,24H,10-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: QSJVMHGQNLKXRP-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(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-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(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-yl]methanol
• 别名: {(3R*,4R*)-1-(dibenzo[b,d]furan-4-ylmethyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.520481
• LogD (pH = 7.4): -1.1844032
• Log P: 2.1468897
• 摩尔折射率: 101.6403 cm^3
• 极化性: 41.844597 Å^3
• 极化表面积: 39.85 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: 1
• Log P: 2.78
• LOG S: -4.14
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5