(3aR,6aR)-2-[(1-propyl-1H-imidazol-2-yl)methyl]-5-(thiophen-3-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 787131
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: [C@]12([C@@H](CN(C1)Cc1n(ccn1)CCC)CN(C2)Cc1cscc1)C(=O)O
• Canonical SMILES: CCCn1ccnc1CN1C[C@@H]2[C@](C1)(CN(C2)Cc1cscc1)C(=O)O
• InChI: InChI=1S/C19H26N4O2S/c1-2-5-23-6-4-20-17(23)11-22-10-16-9-21(8-15-3-7-26-12-15)13-19(16,14-22)18(24)25/h3-4,6-7,12,16H,2,5,8-11,13-14H2,1H3,(H,24,25)/t16-,19-/m1/s1
• InChIKey: LWVUCQCTBNWDRL-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[(1-propyl-1H-imidazol-2-yl)methyl]-5-(thiophen-3-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[(1-propylimidazol-2-yl)methyl]-5-(thiophen-3-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(1-propyl-1H-imidazol-2-yl)methyl]-5-(3-thienylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8431475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9316897
• LogD (pH = 7.4): -1.0421289
• Log P: -1.012328
• 摩尔折射率: 102.4398 cm^3
• 极化性: 39.5243 Å^3
• 极化表面积: 61.6 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: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -6.04
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7