1-[(4aS,8aR)-decahydroisoquinolin-2-yl]-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 377886
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(=O)CCc2nnc(o2)CCCc2ccccc2)C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: O=C(N1CC[C@H]2[C@H](C1)CCCC2)CCc1nnc(o1)CCCc1ccccc1
• InChI: InChI=1S/C23H31N3O2/c27-23(26-16-15-19-10-4-5-11-20(19)17-26)14-13-22-25-24-21(28-22)12-6-9-18-7-2-1-3-8-18/h1-3,7-8,19-20H,4-6,9-17H2/t19-,20-/m0/s1
• InChIKey: QNDGXEDXXYLQPV-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aR)-decahydroisoquinolin-2-yl]-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-[(4aS,8aR)-octahydro-1H-isoquinolin-2-yl]-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: (4aS*,8aR*)-2-{3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propanoyl}decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3173337
• LogD (pH = 7.4): 3.317334
• Log P: 3.317334
• 摩尔折射率: 110.8598 cm^3
• 极化性: 42.248173 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -5.6
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7