(2R,6R)-4-[5-(methoxymethyl)thiophene-2-carbonyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 754320
• 分子式: C19H19NO5S
• 平均质量: 373.42286
• 单一同位素质量: 373.09839371
• SMILES: [C@@]12([C@H](CN(C(=O)c3sc(cc3)COC)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: COCc1ccc(s1)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C19H19NO5S/c1-24-9-12-6-7-16(26-12)17(21)20-8-14-13-4-2-3-5-15(13)25-11-19(14,10-20)18(22)23/h2-7,14H,8-11H2,1H3,(H,22,23)/t14-,19-/m1/s1
• InChIKey: TUOMNESWFZJOMO-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[5-(methoxymethyl)thiophene-2-carbonyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-4-[5-(methoxymethyl)thiophene-2-carbonyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-{[5-(methoxymethyl)-2-thienyl]carbonyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.046579
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64689386
• LogD (pH = 7.4): -1.0200363
• Log P: 2.111711
• 摩尔折射率: 95.842 cm^3
• 极化性: 36.6666 Å^3
• 极化表面积: 76.07 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: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.87
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4