4-({3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]propanamido}methyl)benzoic acid

• ChemBase编号: 661805
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N12[C@@H]([C@H](CCC(=O)NCc3ccc(C(=O)O)cc3)CCC1)CCCC2
• Canonical SMILES: O=C(NCc1ccc(cc1)C(=O)O)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H28N2O3/c23-19(21-14-15-6-8-17(9-7-15)20(24)25)11-10-16-4-3-13-22-12-2-1-5-18(16)22/h6-9,16,18H,1-5,10-14H2,(H,21,23)(H,24,25)/t16-,18+/m0/s1
• InChIKey: UHTZMNMHTWIWSW-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]propanamido}methyl)benzoic acid
• IUPAC传统名: 4-({3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]propanamido}methyl)benzoic acid
• 别名: 4-[({3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanoyl}amino)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.06523
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.059889875
• LogD (pH = 7.4): -0.049243584
• Log P: -0.048177443
• 摩尔折射率: 97.869 cm^3
• 极化性: 37.866013 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.13
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6