3-[(3R,4S)-1-(isoquinolin-1-yl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 736551
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(c2c3c(ccn2)cccc3)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1nccc2c1cccc2
• InChI: InChI=1S/C21H27N3O3/c25-20(26)6-5-17-15-24(10-8-19(17)23-11-13-27-14-12-23)21-18-4-2-1-3-16(18)7-9-22-21/h1-4,7,9,17,19H,5-6,8,10-15H2,(H,25,26)/t17-,19+/m1/s1
• InChIKey: DZGBKHAPMJTBLU-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(isoquinolin-1-yl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(isoquinolin-1-yl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-isoquinolin-1-yl-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.009278
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1481345
• LogD (pH = 7.4): -0.3186361
• Log P: -0.31830668
• 摩尔折射率: 104.9028 cm^3
• 极化性: 41.4418 Å^3
• 极化表面积: 65.9 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: 1
• Log P: 1.74
• LOG S: -5.45
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5