5-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2-(morpholin-4-ylmethyl)-4H-pyran-4-one

• ChemBase编号: 444570
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: c1(c(=O)cc(oc1)CN1CCOCC1)OC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=c1cc(occ1OC[C@@H]1CCCN2[C@@H]1CCCC2)CN1CCOCC1
• InChI: InChI=1S/C20H30N2O4/c23-19-12-17(13-21-8-10-24-11-9-21)25-15-20(19)26-14-16-4-3-7-22-6-2-1-5-18(16)22/h12,15-16,18H,1-11,13-14H2/t16-,18+/m0/s1
• InChIKey: MEHLETJYXRZVHM-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2-(morpholin-4-ylmethyl)-4H-pyran-4-one
• IUPAC传统名: 5-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2-(morpholin-4-ylmethyl)pyran-4-one
• 别名: 2-(4-morpholinylmethyl)-5-[(1R,9aR)-octahydro-2H-quinolizin-1-ylmethoxy]-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8503389
• LogD (pH = 7.4): -0.2510208
• Log P: 1.5416882
• 摩尔折射率: 102.8007 cm^3
• 极化性: 39.37742 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.31
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 5