(3S,7S)-5-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 465278
• 分子式: C21H23N3O5
• 平均质量: 397.42442
• 单一同位素质量: 397.16377085
• SMILES: [C@@]12(CN(C(=O)Cn3nc(c(cc3=O)C)C)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C21H23N3O5/c1-13-7-18(25)24(22-14(13)2)10-19(26)23-9-16-11-29-17-6-4-3-5-15(17)8-21(16,12-23)20(27)28/h3-7,16H,8-12H2,1-2H3,(H,27,28)/t16-,21+/m0/s1
• InChIKey: NMDPXJRWBVKBAP-HRAATJIYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-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-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-[(3,4-dimethyl-6-oxopyridazin-1(6H)-yl)acetyl]-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: 3.840169
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9730951
• LogD (pH = 7.4): -2.553159
• Log P: 0.6903149
• 摩尔折射率: 104.7187 cm^3
• 极化性: 39.925404 Å^3
• 极化表面积: 99.51 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: 6
• 质子供体: 1
• Log P: 1.16
• LOG S: -3.09
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 3