2-{4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 755421
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)C2CCN(C(=O)c3ncccc3)CC2)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)C1CCN(CC1)C(=O)c1ccccn1
• InChI: InChI=1S/C19H26N4O2/c1-21-9-5-15-12-23(13-17(15)21)18(24)14-6-10-22(11-7-14)19(25)16-4-2-3-8-20-16/h2-4,8,14-15,17H,5-7,9-13H2,1H3/t15-,17+/m0/s1
• InChIKey: NEBOYGYXVDCTET-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-{4-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]piperidine-1-carbonyl}pyridine
• 别名: (3aS,6aS)-1-methyl-5-{[1-(pyridin-2-ylcarbonyl)piperidin-4-yl]carbonyl}octahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7736726
• LogD (pH = 7.4): -1.0277003
• Log P: 0.12557337
• 摩尔折射率: 95.6689 cm^3
• 极化性: 36.76712 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: -0.44
• LOG S: -2.63
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2