1-{4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 633155
• 分子式: C18H33N3O2
• 平均质量: 323.47352
• 单一同位素质量: 323.25727731
• SMILES: N1(C(=O)COC)CCN(C[C@H]2[C@@H]3N(CCC2)CCCC3)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H33N3O2/c1-23-15-18(22)21-11-5-8-19(12-13-21)14-16-6-4-10-20-9-3-2-7-17(16)20/h16-17H,2-15H2,1H3/t16-,17+/m0/s1
• InChIKey: LFYBJJHYNAXREK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1,4-diazepan-1-yl}-2-methoxyethanone
• 别名: (1S,9aR)-1-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]methyl}octahydro-2H-quinolizine

理论计算性质

JChem

• Acid pKa: 19.824842
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.6157193
• LogD (pH = 7.4): -1.8007942
• Log P: 0.58911836
• 摩尔折射率: 93.6107 cm^3
• 极化性: 36.64871 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.44
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4