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

• ChemBase编号: 362973
• 分子式: C18H23NO4S2
• 平均质量: 381.50952
• 单一同位素质量: 381.10685022
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)C1CSCCSC1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C1CSCCSC1)C(=O)O
• InChI: InChI=1S/C18H23NO4S2/c1-22-13-2-3-14-15-7-19(12-8-24-4-5-25-9-12)10-18(15,17(20)21)11-23-16(14)6-13/h2-3,6,12,15H,4-5,7-11H2,1H3,(H,20,21)/t15-,18-/m1/s1
• InChIKey: UYHMSHWYENULLD-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(1,4-dithiepan-6-yl)-11-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-(1,4-dithiepan-6-yl)-11-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-(1,4-dithiepan-6-yl)-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0845973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.82671714
• LogD (pH = 7.4): -0.82571435
• Log P: -0.82551986
• 摩尔折射率: 101.4818 cm^3
• 极化性: 39.77458 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -6.36
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3