4-({4-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]furan-2-yl}methyl)morpholine

• ChemBase编号: 517423
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)NCCC3)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C17H25N3O3/c21-17(20-9-13-2-1-3-18-16(13)11-20)14-8-15(23-12-14)10-19-4-6-22-7-5-19/h8,12-13,16,18H,1-7,9-11H2/t13-,16+/m0/s1
• InChIKey: YUIXRCQOJZWOQZ-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]furan-2-yl}methyl)morpholine
• IUPAC传统名: 4-({4-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridine-6-carbonyl]furan-2-yl}methyl)morpholine
• 别名: (4aS*,7aS*)-6-[5-(morpholin-4-ylmethyl)-3-furoyl]octahydro-1H-pyrrolo[3,4-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4265616
• LogD (pH = 7.4): -2.0788543
• Log P: 0.08853899
• 摩尔折射率: 87.5147 cm^3
• 极化性: 33.705944 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.38
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3