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

• ChemBase编号: 541286
• 分子式: C15H20N2O6S
• 平均质量: 356.3941
• 单一同位素质量: 356.10420737
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)N(C)C)C1)c1c(OC2)c(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)S(=O)(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C15H20N2O6S/c1-16(2)24(20,21)17-7-11-10-5-4-6-12(22-3)13(10)23-9-15(11,8-17)14(18)19/h4-6,11H,7-9H2,1-3H3,(H,18,19)/t11-,15-/m1/s1
• InChIKey: BZGVPANYBSUMHK-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(dimethylsulfamoyl)-10-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-(dimethylsulfamoyl)-10-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-[(dimethylamino)sulfonyl]-6-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.603566
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.226981
• LogD (pH = 7.4): -3.6767478
• Log P: -0.33489573
• 摩尔折射率: 85.5627 cm^3
• 极化性: 34.283566 Å^3
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.17
• LOG S: -2.86
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 2