(3aS,6aS)-2-{[4-(carbamoylmethoxy)-3-chlorophenyl]methyl}-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 668358
• 分子式: C17H22ClN3O4
• 平均质量: 367.82728
• 单一同位素质量: 367.12988388
• SMILES: [C@@]12([C@H](CN(C1)Cc1cc(c(OCC(=O)N)cc1)Cl)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)Cc1ccc(c(c1)Cl)OCC(=O)N)C(=O)O
• InChI: InChI=1S/C17H22ClN3O4/c1-20-6-12-7-21(10-17(12,9-20)16(23)24)5-11-2-3-14(13(18)4-11)25-8-15(19)22/h2-4,12H,5-10H2,1H3,(H2,19,22)(H,23,24)/t12-,17-/m0/s1
• InChIKey: RIDOZANWXOZMFH-SJCJKPOMSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-{[4-(carbamoylmethoxy)-3-chlorophenyl]methyl}-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-{[4-(carbamoylmethoxy)-3-chlorophenyl]methyl}-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[4-(2-amino-2-oxoethoxy)-3-chlorobenzyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.367871
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8669312
• LogD (pH = 7.4): -2.5646164
• Log P: -2.4788089
• 摩尔折射率: 93.4451 cm^3
• 极化性: 36.537045 Å^3
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.54
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 6