5-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole

• ChemBase编号: 832346
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)CCN3C)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C16H21N5O/c1-19-6-3-4-14(19)12-8-13(18-17-12)16(22)21-9-11-5-7-20(2)15(11)10-21/h3-4,6,8,11,15H,5,7,9-10H2,1-2H3,(H,17,18)/t11-,15+/m0/s1
• InChIKey: MAIJUXDSRGSPOK-XHDPSFHLSA-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]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole
• IUPAC传统名: 3-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole
• 别名: (3aS,6aS)-1-methyl-5-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}octahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• Acid pKa: 9.385926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0171757
• LogD (pH = 7.4): -0.25176325
• Log P: 0.48525238
• 摩尔折射率: 86.0624 cm^3
• 极化性: 33.346718 Å^3
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.18
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 2