(2R,6R)-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: 343026
• 分子式: C16H21NO3S
• 平均质量: 307.40784
• 单一同位素质量: 307.12421454
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)CCCSC)C(=O)O
• Canonical SMILES: CSCCCN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C16H21NO3S/c1-21-8-4-7-17-9-13-12-5-2-3-6-14(12)20-11-16(13,10-17)15(18)19/h2-3,5-6,13H,4,7-11H2,1H3,(H,18,19)/t13-,16-/m1/s1
• InChIKey: RYUFRSDCOUHHGF-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-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)-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*)-2-[3-(methylthio)propyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• 极化性: 33.061043 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.3348444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.61521727
• LogD (pH = 7.4): -0.6142129
• Log P: -0.61339456
• 摩尔折射率: 84.4965 cm^3

Provided by Chembridge

• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -6.05