(3aS,6aS)-2-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 856579
• 分子式: C17H22N2O6S
• 平均质量: 382.43138
• 单一同位素质量: 382.11985743
• SMILES: S(=O)(=O)(N1C[C@@]2([C@H](C1)CN(C2)C)C(=O)O)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)O
• InChI: InChI=1S/C17H22N2O6S/c1-18-8-12-9-19(11-17(12,10-18)16(20)21)26(22,23)13-3-4-14-15(7-13)25-6-2-5-24-14/h3-4,7,12H,2,5-6,8-11H2,1H3,(H,20,21)/t12-,17-/m0/s1
• InChIKey: KNNMRVXUFQJWLD-SJCJKPOMSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.2722268
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.874335
• LogD (pH = 7.4): -2.8944647
• Log P: -2.8746128
• 摩尔折射率: 93.5017 cm^3
• 极化性: 37.19021 Å^3
• 极化表面积: 96.38 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: 7
• 质子供体: 1
• Log P: 2.7
• LOG S: -6.36
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 2