(3aS,6aS)-5-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1-oxo-2-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 552365
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: [C@@]12([C@H](C(=O)N(C1)CCC)CN(C2)Cc1c(n[nH]c1)C1CCCCC1)C(=O)O
• Canonical SMILES: CCCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1c[nH]nc1C1CCCCC1)C(=O)O
• InChI: InChI=1S/C20H30N4O3/c1-2-8-24-13-20(19(26)27)12-23(11-16(20)18(24)25)10-15-9-21-22-17(15)14-6-4-3-5-7-14/h9,14,16H,2-8,10-13H2,1H3,(H,21,22)(H,26,27)/t16-,20-/m0/s1
• InChIKey: HRWZVJBZLDDSSK-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1-oxo-2-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1-oxo-2-propyl-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-5-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1-oxo-2-propylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.170563
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.79123276
• LogD (pH = 7.4): -0.7968603
• Log P: -0.7902664
• 摩尔折射率: 102.6972 cm^3
• 极化性: 39.449604 Å^3
• 极化表面积: 89.53 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: 5
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.42
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 6