2-(4-{[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 357266
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: N1(C[C@H]2[C@](CC1)(O)CCCC2)Cc1ccc(OCC(=O)O)cc1
• Canonical SMILES: OC(=O)COc1ccc(cc1)CN1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C18H25NO4/c20-17(21)13-23-16-6-4-14(5-7-16)11-19-10-9-18(22)8-2-1-3-15(18)12-19/h4-7,15,22H,1-3,8-13H2,(H,20,21)/t15-,18-/m0/s1
• InChIKey: AFKPNFOGPKXJGZ-YJBOKZPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1916184
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.91607904
• LogD (pH = 7.4): -0.92378145
• Log P: -0.91513544
• 摩尔折射率: 87.2502 cm^3
• 极化性: 34.30736 Å^3
• 极化表面积: 70.0 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: 5
• 质子供体: 2
• Log P: 1.57
• LOG S: -4.94
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5