(4aS,8aS)-2-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-decahydroisoquinolin-4a-ol

• ChemBase编号: 741847
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: c1(CN2CCCC2)c(ccc(c1)CN1C[C@H]2[C@](CC1)(O)CCCC2)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C22H34N2O2/c1-26-21-8-7-18(14-19(21)16-23-11-4-5-12-23)15-24-13-10-22(25)9-3-2-6-20(22)17-24/h7-8,14,20,25H,2-6,9-13,15-17H2,1H3/t20-,22-/m0/s1
• InChIKey: KEMHTXCFSRNJKB-UNMCSNQZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-decahydroisoquinolin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-octahydroisoquinolin-4a-ol
• 别名: (4aS*,8aS*)-2-[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]octahydroisoquinolin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.471879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.074697
• LogD (pH = 7.4): 0.29469183
• Log P: 2.6854906
• 摩尔折射率: 107.2493 cm^3
• 极化性: 41.959564 Å^3
• 极化表面积: 35.94 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: 2.33
• LOG S: -2.8
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5