3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)propan-1-one

• ChemBase编号: 732659
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1(C(=O)CC[C@H]2[C@@H]3N(CCC2)CCCC3)Cc2c(CC1)nccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccn2)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H29N3O/c24-20(23-14-10-18-17(15-23)5-3-11-21-18)9-8-16-6-4-13-22-12-2-1-7-19(16)22/h3,5,11,16,19H,1-2,4,6-10,12-15H2/t16-,19+/m0/s1
• InChIKey: RDVQCOPYWQTYDL-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)propan-1-one
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)propan-1-one
• 别名: 6-{3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanoyl}-5,6,7,8-tetrahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3291708
• LogD (pH = 7.4): -0.09941604
• Log P: 2.1014593
• 摩尔折射率: 96.0844 cm^3
• 极化性: 37.599316 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.46
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3