(3S,7S)-5-[6-(methoxymethyl)pyridine-2-carbonyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 415738
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: [C@@]12(CN(C(=O)c3nc(COC)ccc3)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: COCc1cccc(n1)C(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C21H22N2O5/c1-27-12-16-6-4-7-17(22-16)19(24)23-10-15-11-28-18-8-3-2-5-14(18)9-21(15,13-23)20(25)26/h2-8,15H,9-13H2,1H3,(H,25,26)/t15-,21+/m0/s1
• InChIKey: FDKXZXWOKZZCLU-YCRPNKLZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[6-(methoxymethyl)pyridine-2-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-[6-(methoxymethyl)pyridine-2-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-{[6-(methoxymethyl)pyridin-2-yl]carbonyl}-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: 3.6629477
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.18844254
• LogD (pH = 7.4): -1.6738055
• Log P: 1.6462579
• 摩尔折射率: 100.7731 cm^3
• 极化性: 38.90068 Å^3
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.03
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 4