(3S,7S)-5-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 499461
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: [C@@]12(CN(c3nc(ns3)N(C)C)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2COc2c(C1)cccc2)c1snc(n1)N(C)C
• InChI: InChI=1S/C17H20N4O3S/c1-20(2)15-18-16(25-19-15)21-8-12-9-24-13-6-4-3-5-11(13)7-17(12,10-21)14(22)23/h3-6,12H,7-10H2,1-2H3,(H,22,23)/t12-,17+/m0/s1
• InChIKey: WUQCQUPZJUGRTH-YVEFUNNKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• IUPAC传统名: (3S,7S)-5-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.394191
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9357861
• LogD (pH = 7.4): 0.20224303
• Log P: 2.898944
• 摩尔折射率: 96.6835 cm^3
• 极化性: 35.480034 Å^3
• 极化表面积: 78.79 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: 1.62
• LOG S: -2.82
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 3