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

• ChemBase编号: 631284
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: [C@@]12(CN(c3ncc(C(=O)O)cc3)CC[C@@H]1C[C@H](N1CCOCC1)CC2)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1ccc(cn1)C(=O)O)N1CCOCC1
• InChI: InChI=1S/C21H31N3O4/c1-27-15-21-6-4-18(23-8-10-28-11-9-23)12-17(21)5-7-24(14-21)19-3-2-16(13-22-19)20(25)26/h2-3,13,17-18H,4-12,14-15H2,1H3,(H,25,26)/t17-,18-,21+/m1/s1
• InChIKey: NHEWMMPGGNWLHX-OPYAIIAOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.9780413
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6004328
• LogD (pH = 7.4): -0.8633137
• Log P: -0.8738706
• 摩尔折射率: 107.8562 cm^3
• 极化性: 41.26868 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: 0.98
• LOG S: -2.88
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 5