5-{[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]methyl}-2-methoxybenzoic acid

• ChemBase编号: 373239
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: c1(C(=O)O)c(ccc(c1)CN1C[C@H]2[C@](CC1)(O)CCCC2)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C18H25NO4/c1-23-16-6-5-13(10-15(16)17(20)21)11-19-9-8-18(22)7-3-2-4-14(18)12-19/h5-6,10,14,22H,2-4,7-9,11-12H2,1H3,(H,20,21)/t14-,18-/m0/s1
• InChIKey: FQMXTQPPENZKSN-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]methyl}-2-methoxybenzoic acid
• IUPAC传统名: 5-{[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]methyl}-2-methoxybenzoic acid
• 别名: 5-{[(4aS*,8aS*)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]methyl}-2-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.2075596
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.73511344
• LogD (pH = 7.4): -0.74851066
• Log P: -0.734289
• 摩尔折射率: 88.4218 cm^3
• 极化性: 34.280888 Å^3
• 极化表面积: 70.0 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: 5
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.0
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4