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

• ChemBase编号: 228253
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(noc1CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)c1ccncc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccncc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H27N5O2/c26-18(22-14-16-4-3-13-25-12-2-1-5-17(16)25)6-7-19-23-20(24-27-19)15-8-10-21-11-9-15/h8-11,16-17H,1-7,12-14H2,(H,22,26)/t16-,17+/m0/s1
• InChIKey: ZLTJJMXOFVRLPO-DLBZAZTESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164284163
• PubChem CID: 71755367

理论计算性质

• Acid pKa: 15.384527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.747622
• LogD (pH = 7.4): -0.33199358
• Log P: 1.7259107
• 摩尔折射率: 113.9637 cm^3
• 极化性: 40.04164 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds