(3aR,6aR)-2-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-5-(2-methoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 321397
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: [C@]12([C@@H](CN(C1)Cc1sc(nc1)N(C)C)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1cnc(s1)N(C)C)C(=O)O
• InChI: InChI=1S/C16H26N4O3S/c1-18(2)15-17-6-13(24-15)9-20-8-12-7-19(4-5-23-3)10-16(12,11-20)14(21)22/h6,12H,4-5,7-11H2,1-3H3,(H,21,22)/t12-,16-/m1/s1
• InChIKey: IKFGFHVCXIYBQR-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-5-(2-methoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-5-(2-methoxyethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-5-(2-methoxyethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7868996
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.7469783
• LogD (pH = 7.4): -2.2445984
• Log P: -2.0670376
• 摩尔折射率: 94.2082 cm^3
• 极化性: 36.03952 Å^3
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.25
• LOG S: -3.64
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 7