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

• ChemBase编号: 607799
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(N2C[C@H]([C@@H](N3CCOCC3)CC2)CCC(=O)O)nnc(c2c1cccc2)C
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1nnc(c2c1cccc2)C
• InChI: InChI=1S/C21H28N4O3/c1-15-17-4-2-3-5-18(17)21(23-22-15)25-9-8-19(24-10-12-28-13-11-24)16(14-25)6-7-20(26)27/h2-5,16,19H,6-14H2,1H3,(H,26,27)/t16-,19+/m1/s1
• InChIKey: XBNLGJAYOIRFDQ-APWZRJJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7864087
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.30289
• LogD (pH = 7.4): -1.3697383
• Log P: -1.2650013
• 摩尔折射率: 109.3576 cm^3
• 极化性: 42.321415 Å^3
• 极化表面积: 78.79 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: 1.08
• LOG S: -5.0
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5