5-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-N-phenylpyrimidin-2-amine

• ChemBase编号: 851969
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-22-8-7-13-11-23(12-16(13)22)17(24)14-9-19-18(20-10-14)21-15-5-3-2-4-6-15/h2-6,9-10,13,16H,7-8,11-12H2,1H3,(H,19,20,21)/t13-,16+/m0/s1
• InChIKey: RFRRJSLTBDKMCK-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-N-phenylpyrimidin-2-amine
• IUPAC传统名: 5-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-N-phenylpyrimidin-2-amine
• 别名: 5-{[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]carbonyl}-N-phenylpyrimidin-2-amine

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.811196
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2526155
• LogD (pH = 7.4): 0.5204523
• Log P: 1.4390768
• 摩尔折射率: 93.2968 cm^3
• 极化性: 35.0663 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.0
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3