(2R,6R)-4-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-10-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 568480
• 分子式: C19H23NO5S
• 平均质量: 377.45462
• 单一同位素质量: 377.12969384
• SMILES: [C@@]12([C@@H](c3c(OC2)c(OC)ccc3)CN(C1)C(=O)CSCC1CC1)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)C(=O)CSCC1CC1)C(=O)O
• InChI: InChI=1S/C19H23NO5S/c1-24-15-4-2-3-13-14-7-20(16(21)9-26-8-12-5-6-12)10-19(14,18(22)23)11-25-17(13)15/h2-4,12,14H,5-11H2,1H3,(H,22,23)/t14-,19-/m1/s1
• InChIKey: BCFGSCYVHRJKLU-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-10-methoxy-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-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-10-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-{[(cyclopropylmethyl)thio]acetyl}-6-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7688496
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.263145
• LogD (pH = 7.4): -1.8072698
• Log P: 1.4691417
• 摩尔折射率: 97.865 cm^3
• 极化性: 38.2745 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.41
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6