4-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2,6-dimethylpyridine

• ChemBase编号: 551078
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: N1(C(=O)c2cc(nc(c2)C)C)C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: Cc1nc(C)cc(c1)C(=O)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C15H21N3O/c1-10-6-13(7-11(2)17-10)15(19)18-8-12-4-3-5-16-14(12)9-18/h6-7,12,14,16H,3-5,8-9H2,1-2H3/t12-,14+/m0/s1
• InChIKey: IPDBASIBVAOWMU-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2,6-dimethylpyridine
• IUPAC传统名: 4-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridine-6-carbonyl]-2,6-dimethylpyridine
• 别名: (4aS*,7aS*)-6-(2,6-dimethylisonicotinoyl)octahydro-1H-pyrrolo[3,4-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9073923
• LogD (pH = 7.4): -1.8117487
• Log P: 0.35046396
• 摩尔折射率: 74.5327 cm^3
• 极化性: 28.751253 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.4
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1