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

• ChemBase编号: 386041
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: n1c(oc(n1)CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(CCc1nnc(o1)c1ccc(cc1)c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C27H32N4O2/c32-25(28-19-23-9-6-18-31-17-5-4-10-24(23)31)15-16-26-29-30-27(33-26)22-13-11-21(12-14-22)20-7-2-1-3-8-20/h1-3,7-8,11-14,23-24H,4-6,9-10,15-19H2,(H,28,32)/t23-,24+/m0/s1
• InChIKey: MMLYJBALAYOSAR-BJKOFHAPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.6672535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.057212315
• LogD (pH = 7.4): 1.3767962
• Log P: 3.430439
• 摩尔折射率: 141.2568 cm^3
• 极化性: 51.912735 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -5.51
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7