(2R,6R)-10-methoxy-4-[3-(methylsulfanyl)propyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 321118
• 分子式: C17H23NO4S
• 平均质量: 337.43382
• 单一同位素质量: 337.13477922
• SMILES: [C@]12([C@@H](c3c(OC1)c(OC)ccc3)CN(C2)CCCSC)C(=O)O
• Canonical SMILES: CSCCCN1C[C@H]2[C@@](C1)(COc1c2cccc1OC)C(=O)O
• InChI: InChI=1S/C17H23NO4S/c1-21-14-6-3-5-12-13-9-18(7-4-8-23-2)10-17(13,16(19)20)11-22-15(12)14/h3,5-6,13H,4,7-11H2,1-2H3,(H,19,20)/t13-,17-/m1/s1
• InChIKey: JOIHKXLPILVVID-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1708064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.772026
• LogD (pH = 7.4): -0.7731563
• Log P: -0.77095175
• 摩尔折射率: 90.9597 cm^3
• 极化性: 35.59266 Å^3
• 极化表面积: 59.0 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: 2.8
• LOG S: -6.12
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6