(3S,7S)-5-[3-(dimethylamino)benzoyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 463830
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: [C@@]12(CN(C(=O)c3cc(N(C)C)ccc3)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2COc2c(C1)cccc2)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C22H24N2O4/c1-23(2)18-8-5-7-15(10-18)20(25)24-12-17-13-28-19-9-4-3-6-16(19)11-22(17,14-24)21(26)27/h3-10,17H,11-14H2,1-2H3,(H,26,27)/t17-,22+/m0/s1
• InChIKey: BIGKCMFLEOZQIG-HTAPYJJXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[3-(dimethylamino)benzoyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• IUPAC传统名: (3S,7S)-5-[3-(dimethylamino)benzoyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-[3-(dimethylamino)benzoyl]-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.27707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9911582
• LogD (pH = 7.4): -0.5922025
• Log P: 1.9629095
• 摩尔折射率: 106.6857 cm^3
• 极化性: 40.208424 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.17
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3