4-{6-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]pyridine-3-carbonyl}morpholine

• ChemBase编号: 730873
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(C[C@@H]2[C@H](C1)CCN2C)c1ncc(C(=O)N2CCOCC2)cc1
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)c1ccc(cn1)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H24N4O2/c1-19-5-4-14-11-21(12-15(14)19)16-3-2-13(10-18-16)17(22)20-6-8-23-9-7-20/h2-3,10,14-15H,4-9,11-12H2,1H3/t14-,15+/m0/s1
• InChIKey: FFXPETCLGYGNJW-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5838704
• LogD (pH = 7.4): -0.904444
• Log P: 0.51020384
• 摩尔折射率: 89.86 cm^3
• 极化性: 33.704884 Å^3
• 极化表面积: 48.91 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: -0.72
• LOG S: -2.2
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 2