[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)[(5-phenyl-1,2-oxazol-3-yl)methyl]amine

• ChemBase编号: 672038
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: n1oc(cc1CN(C[C@H]1[C@@H]2N(CCC1)CCCC2)C)c1ccccc1
• Canonical SMILES: CN(Cc1noc(c1)c1ccccc1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H29N3O/c1-23(15-18-10-7-13-24-12-6-5-11-20(18)24)16-19-14-21(25-22-19)17-8-3-2-4-9-17/h2-4,8-9,14,18,20H,5-7,10-13,15-16H2,1H3/t18-,20+/m0/s1
• InChIKey: DEJXBUGWCYMJEY-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)[(5-phenyl-1,2-oxazol-3-yl)methyl]amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)[(5-phenyl-1,2-oxazol-3-yl)methyl]amine
• 别名: N-methyl-1-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]-N-[(5-phenylisoxazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5910276
• LogD (pH = 7.4): 1.2006547
• Log P: 3.3669832
• 摩尔折射率: 102.5167 cm^3
• 极化性: 41.011406 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.63
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5