(3aS,6aS)-2-(cyclopropylmethyl)-5-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 744068
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)Cc1cnc(nc1)NCC)C(=O)O
• Canonical SMILES: CCNc1ncc(cn1)CN1C[C@@H]2[C@](C1)(CN(C2=O)CC1CC1)C(=O)O
• InChI: InChI=1S/C18H25N5O3/c1-2-19-17-20-5-13(6-21-17)7-22-9-14-15(24)23(8-12-3-4-12)11-18(14,10-22)16(25)26/h5-6,12,14H,2-4,7-11H2,1H3,(H,25,26)(H,19,20,21)/t14-,18-/m0/s1
• InChIKey: VAJNOLZOEAUJPK-KSSFIOAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8421485
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.8528662
• LogD (pH = 7.4): -2.874786
• Log P: -2.8529685
• 摩尔折射率: 97.4382 cm^3
• 极化性: 36.578556 Å^3
• 极化表面积: 98.66 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: 2
• Log P: 0.66
• LOG S: -2.38
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 7