2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]-6-methylpyridine-3-carboxylic acid

• ChemBase编号: 414175
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1nc(C)ccc1C(=O)O)N1CCOCC1
• InChI: InChI=1S/C22H33N3O4/c1-16-3-4-19(21(26)27)20(23-16)25-8-6-17-13-18(24-9-11-29-12-10-24)5-7-22(17,14-25)15-28-2/h3-4,17-18H,5-15H2,1-2H3,(H,26,27)/t17-,18-,22+/m1/s1
• InChIKey: XNIMRJKEXLECQM-HMFYCAOWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]-6-methylpyridine-3-carboxylic acid
• IUPAC传统名: 2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinolin-2-yl]-6-methylpyridine-3-carboxylic acid
• 别名: 2-[(4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yloctahydroisoquinolin-2(1H)-yl]-6-methylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.6559033
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0955336
• LogD (pH = 7.4): -0.8092882
• Log P: -0.8169963
• 摩尔折射率: 112.4477 cm^3
• 极化性: 43.032024 Å^3
• 极化表面积: 75.13 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: 6
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.94
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 5