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

• ChemBase编号: 651610
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1cnc(nc1)NCC)C(=O)O
• Canonical SMILES: CCNc1ncc(cn1)CN1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C19H29N5O3/c1-2-20-18-21-7-14(8-22-18)9-23-10-15-11-24(16-3-5-27-6-4-16)13-19(15,12-23)17(25)26/h7-8,15-16H,2-6,9-13H2,1H3,(H,25,26)(H,20,21,22)/t15-,19-/m0/s1
• InChIKey: ANKATGSJMHZVKB-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-{[2-(ethylamino)pyrimidin-5-yl]methyl}-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-{[2-(ethylamino)pyrimidin-5-yl]methyl}-5-(oxan-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-{[2-(ethylamino)pyrimidin-5-yl]methyl}-5-(tetrahydro-2H-pyran-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3050878
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -4.4655876
• LogD (pH = 7.4): -3.142671
• Log P: -3.0177736
• 摩尔折射率: 104.2985 cm^3
• 极化性: 39.401527 Å^3
• 极化表面积: 90.82 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: 7
• 质子供体: 2
• Log P: 2.06
• LOG S: -5.77
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 6