(3S,7S)-5-[2-(methylamino)pyridine-4-carbonyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 776489
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: [C@@]12(CN(C(=O)c3cc(ncc3)NC)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: CNc1nccc(c1)C(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C20H21N3O4/c1-21-17-8-13(6-7-22-17)18(24)23-10-15-11-27-16-5-3-2-4-14(16)9-20(15,12-23)19(25)26/h2-8,15H,9-12H2,1H3,(H,21,22)(H,25,26)/t15-,20+/m0/s1
• InChIKey: DHCHHINJSYDGMD-MGPUTAFESA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[2-(methylamino)pyridine-4-carbonyl]-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-(methylamino)pyridine-4-carbonyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-[2-(methylamino)isonicotinoyl]-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: 3.6657577
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.41472757
• LogD (pH = 7.4): -1.890859
• Log P: 0.14676063
• 摩尔折射率: 100.6075 cm^3
• 极化性: 37.49944 Å^3
• 极化表面积: 91.76 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: 5
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.42
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 3