(3aR,6aR)-2-[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 435589
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: [C@]12([C@@H](CN(c3nc(nc(c3)N)N3CCCC3)C1)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)c1cc(N)nc(n1)N1CCCC1)C(=O)O
• InChI: InChI=1S/C18H26N6O2/c1-2-5-22-9-13-10-24(12-18(13,11-22)16(25)26)15-8-14(19)20-17(21-15)23-6-3-4-7-23/h2,8,13H,1,3-7,9-12H2,(H,25,26)(H2,19,20,21)/t13-,18-/m1/s1
• InChIKey: IFUGPPHTILOABR-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-5-(prop-2-en-1-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-allyl-5-[6-amino-2-(1-pyrrolidinyl)-4-pyrimidinyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.984518
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.2535973
• LogD (pH = 7.4): -1.1250188
• Log P: -1.0774668
• 摩尔折射率: 103.2262 cm^3
• 极化性: 37.37386 Å^3
• 极化表面积: 98.82 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: 2
• Log P: 2.28
• LOG S: -5.83
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 5