3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N,N-bis(1,3-oxazol-4-ylmethyl)propanamide

• ChemBase编号: 764549
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N(C(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2)(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: O=C(N(Cc1cocn1)Cc1cocn1)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H28N4O3/c25-20(7-6-16-4-3-9-23-8-2-1-5-19(16)23)24(10-17-12-26-14-21-17)11-18-13-27-15-22-18/h12-16,19H,1-11H2/t16-,19+/m0/s1
• InChIKey: YSMRQHMGZURDKM-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.387182
• LogD (pH = 7.4): -1.1799603
• Log P: 1.0206195
• 摩尔折射率: 100.4965 cm^3
• 极化性: 38.96571 Å^3
• 极化表面积: 75.61 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: 6
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.75
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 7