(3aS,6aS)-5-(4-cyclopentylpyrimidin-2-yl)-2-(cyclopropylmethyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 556254
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(c1nc(C3CCCC3)ccn1)C2)C(=O)O
• Canonical SMILES: O=C1N(CC2CC2)C[C@@]2([C@H]1CN(C2)c1nccc(n1)C1CCCC1)C(=O)O
• InChI: InChI=1S/C20H26N4O3/c25-17-15-10-24(19-21-8-7-16(22-19)14-3-1-2-4-14)12-20(15,18(26)27)11-23(17)9-13-5-6-13/h7-8,13-15H,1-6,9-12H2,(H,26,27)/t15-,20+/m0/s1
• InChIKey: MUMZVLHQSGGDFU-MGPUTAFESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.168538
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.33354044
• LogD (pH = 7.4): -1.2324877
• Log P: 1.3902146
• 摩尔折射率: 99.5744 cm^3
• 极化性: 37.924328 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.71
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5