3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]propanamide

• ChemBase编号: 367451
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: n1c(noc1C)CCN(C(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C)C)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H30N4O2/c1-14-19-17(20-24-14)10-13-21(2)18(23)9-8-15-6-5-12-22-11-4-3-7-16(15)22/h15-16H,3-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: ZVKIZJQPABNLHQ-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6441591
• LogD (pH = 7.4): -0.33378822
• Log P: 1.8727864
• 摩尔折射率: 94.7764 cm^3
• 极化性: 36.112915 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.95
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6