3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(dimethyl-1,2-oxazol-4-yl)methyl]propanamide

• ChemBase编号: 454077
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c1(c(onc1C)C)CNC(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(NCc1c(C)noc1C)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H29N3O2/c1-13-16(14(2)23-20-13)12-19-18(22)9-8-15-6-5-11-21-10-4-3-7-17(15)21/h15,17H,3-12H2,1-2H3,(H,19,22)/t15-,17+/m0/s1
• InChIKey: OKENAQUXUCASPW-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(dimethyl-1,2-oxazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(dimethyl-1,2-oxazol-4-yl)methyl]propanamide
• 别名: N-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.36737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6866214
• LogD (pH = 7.4): -0.47935966
• Log P: 1.7212206
• 摩尔折射率: 91.796 cm^3
• 极化性: 35.054535 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.19
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5