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

• ChemBase编号: 545849
• 分子式: C17H21NO3S2
• 平均质量: 351.48354
• 单一同位素质量: 351.09628554
• SMILES: [C@@]12([C@H](CN(C1)C1CSCCSC1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)C1CSCCSC1)cccc3
• InChI: InChI=1S/C17H21NO3S2/c19-16(20)17-10-18(12-8-22-5-6-23-9-12)7-14(17)13-3-1-2-4-15(13)21-11-17/h1-4,12,14H,5-11H2,(H,19,20)/t14-,17-/m1/s1
• InChIKey: OCNMVYHYQCAQON-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2399795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6696349
• LogD (pH = 7.4): -0.6679504
• Log P: -0.667826
• 摩尔折射率: 95.0186 cm^3
• 极化性: 37.242695 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -6.31
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2