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

• ChemBase编号: 481908
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: [C@]12([C@@H](CN(c3nc(nc(c3)CC)N(C)C)C1)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)c1cc(CC)nc(n1)N(C)C)C(=O)O
• InChI: InChI=1S/C18H27N5O2/c1-5-7-22-9-13-10-23(12-18(13,11-22)16(24)25)15-8-14(6-2)19-17(20-15)21(3)4/h5,8,13H,1,6-7,9-12H2,2-4H3,(H,24,25)/t13-,18-/m1/s1
• InChIKey: CFQUUBACPCQKJB-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[2-(dimethylamino)-6-ethylpyrimidin-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-[2-(dimethylamino)-6-ethyl-4-pyrimidinyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.253145
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9994739
• LogD (pH = 7.4): -0.6588445
• Log P: -0.46495673
• 摩尔折射率: 99.8897 cm^3
• 极化性: 36.870045 Å^3
• 极化表面积: 72.8 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: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -6.14
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6