2-(4-{[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]methyl}-2-chlorophenoxy)acetamide

• ChemBase编号: 476033
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: N1(C[C@H]2[C@](CC1)(O)CCCC2)Cc1cc(c(OCC(=O)N)cc1)Cl
• Canonical SMILES: NC(=O)COc1ccc(cc1Cl)CN1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C18H25ClN2O3/c19-15-9-13(4-5-16(15)24-12-17(20)22)10-21-8-7-18(23)6-2-1-3-14(18)11-21/h4-5,9,14,23H,1-3,6-8,10-12H2,(H2,20,22)/t14-,18-/m0/s1
• InChIKey: LJIRWRLIRKELCI-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]methyl}-2-chlorophenoxy)acetamide
• IUPAC传统名: 2-(4-{[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]methyl}-2-chlorophenoxy)acetamide
• 别名: 2-(2-chloro-4-{[(4aS*,8aS*)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.129317
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9406455
• LogD (pH = 7.4): 0.8310327
• Log P: 1.6133816
• 摩尔折射率: 93.8772 cm^3
• 极化性: 36.90311 Å^3
• 极化表面积: 75.79 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: 2
• Log P: 1.53
• LOG S: -3.08
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 5