5-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 552958
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: N1(C(=O)c2cnc(nc2)N2CCCC2)C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: O=C(c1cnc(nc1)N1CCCC1)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C16H23N5O/c22-15(21-10-12-4-3-5-17-14(12)11-21)13-8-18-16(19-9-13)20-6-1-2-7-20/h8-9,12,14,17H,1-7,10-11H2/t12-,14+/m0/s1
• InChIKey: IDIUYDIXHLLEMF-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 5-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridine-6-carbonyl]-2-(pyrrolidin-1-yl)pyrimidine
• 别名: (4aS*,7aS*)-6-[(2-pyrrolidin-1-ylpyrimidin-5-yl)carbonyl]octahydro-1H-pyrrolo[3,4-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6106884
• LogD (pH = 7.4): -1.5867023
• Log P: 0.574513
• 摩尔折射率: 86.0865 cm^3
• 极化性: 32.12404 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 0.53
• LOG S: -1.85
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2