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

• ChemBase编号: 373268
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: [C@]12([C@@H](CN(C1)c1cc(N3CCCCC3)ncn1)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)c1ncnc(c1)N1CCCCC1)C(=O)O
• InChI: InChI=1S/C19H27N5O2/c1-2-6-22-10-15-11-24(13-19(15,12-22)18(25)26)17-9-16(20-14-21-17)23-7-4-3-5-8-23/h2,9,14-15H,1,3-8,10-13H2,(H,25,26)/t15-,19-/m1/s1
• InChIKey: VWJRCFFUOGIQRS-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9378138
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6196109
• LogD (pH = 7.4): -0.52016026
• Log P: -0.48132715
• 摩尔折射率: 103.1808 cm^3
• 极化性: 38.057777 Å^3
• 极化表面积: 72.8 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: 1
• Log P: 2.03
• LOG S: -5.61
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5