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

• ChemBase编号: 533454
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: [C@]12([C@@H](CN(C1)c1cc(N3CCOCC3)ncn1)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)c1ncnc(c1)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C18H25N5O3/c1-2-3-21-9-14-10-23(12-18(14,11-21)17(24)25)16-8-15(19-13-20-16)22-4-6-26-7-5-22/h2,8,13-14H,1,3-7,9-12H2,(H,24,25)/t14-,18-/m1/s1
• InChIKey: YYXFJRCPSUZURW-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[6-(morpholin-4-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-(morpholin-4-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-(4-morpholinyl)-4-pyrimidinyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9369857
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.6541874
• LogD (pH = 7.4): -1.5824738
• Log P: -1.5489339
• 摩尔折射率: 100.1133 cm^3
• 极化性: 36.94049 Å^3
• 极化表面积: 82.03 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: 6
• 质子供体: 1
• Log P: 0.4
• LOG S: -4.23
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5