(2R,6R)-4-(morpholine-4-sulfonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-6-carboxylic acid

• ChemBase编号: 601656
• 分子式: C16H20N2O6S
• 平均质量: 368.4048
• 单一同位素质量: 368.10420737
• SMILES: S(=O)(=O)(N1C[C@@]2([C@H](C1)c1c(OC2)cccc1)C(=O)O)N1CCOCC1
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)S(=O)(=O)N1CCOCC1)cccc3
• InChI: InChI=1S/C16H20N2O6S/c19-15(20)16-10-18(25(21,22)17-5-7-23-8-6-17)9-13(16)12-3-1-2-4-14(12)24-11-16/h1-4,13H,5-11H2,(H,19,20)/t13-,16-/m1/s1
• InChIKey: FHJDNFZFJXBGFO-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(morpholine-4-sulfonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-4-(morpholine-4-sulfonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-(morpholin-4-ylsulfonyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6871688
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2069275
• LogD (pH = 7.4): -3.7063222
• Log P: -0.39572492
• 摩尔折射率: 88.174 cm^3
• 极化性: 35.41391 Å^3
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.43
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 1