(2R,6R)-4-[3-(ethylsulfanyl)propanoyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 789351
• 分子式: C17H21NO4S
• 平均质量: 335.41794
• 单一同位素质量: 335.11912916
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCSCC)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CCSCCC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C17H21NO4S/c1-2-23-8-7-15(19)18-9-13-12-5-3-4-6-14(12)22-11-17(13,10-18)16(20)21/h3-6,13H,2,7-11H2,1H3,(H,20,21)/t13-,17-/m1/s1
• InChIKey: SCAURAWXFVIXRK-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9749236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11403705
• LogD (pH = 7.4): -1.5256659
• Log P: 1.6476123
• 摩尔折射率: 88.8094 cm^3
• 极化性: 34.6137 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.13
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5