4-{[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-decahydro-1,6-naphthyridin-6-yl]methyl}benzoic acid

• ChemBase编号: 531470
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccc(C(=O)O)cc2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H27N3O3/c1-20-9-11-22-17-8-10-21(13-16(17)6-7-18(22)23)12-14-2-4-15(5-3-14)19(24)25/h2-5,16-17,20H,6-13H2,1H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: JRAZCFZRZSJWLO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-decahydro-1,6-naphthyridin-6-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]methyl}benzoic acid
• 别名: 4-{[(4aS*,8aR*)-1-[2-(methylamino)ethyl]-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6729841
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.9184194
• LogD (pH = 7.4): -3.2992887
• Log P: -2.0803325
• 摩尔折射率: 96.9437 cm^3
• 极化性: 37.554455 Å^3
• 极化表面积: 72.88 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: 5
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.73
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6