(3S)-3-({[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}amino)azepan-2-one

• ChemBase编号: 595468
• 分子式: C16H29N3O2
• 平均质量: 295.42036
• 单一同位素质量: 295.22597718
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN[C@@H]1C(=O)NCCCC1)O
• Canonical SMILES: O=C1NCCCC[C@@H]1NC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C16H29N3O2/c20-15-13(6-1-3-9-17-15)18-12-16(21)8-5-11-19-10-4-2-7-14(16)19/h13-14,18,21H,1-12H2,(H,17,20)/t13-,14+,16+/m0/s1
• InChIKey: CCZYFSQNMAOOQP-SQWLQELKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-({[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}amino)azepan-2-one
• IUPAC传统名: (3S)-3-({[(1R,9aR)-1-hydroxy-octahydroquinolizin-1-yl]methyl}amino)azepan-2-one
• 别名: (3S)-3-({[(1R,9aR)-1-hydroxyoctahydro-2H-quinolizin-1-yl]methyl}amino)azepan-2-one

理论计算性质

Provided by Chembridge

• 质子供体: 3
• Log P: 1.05
• LOG S: -2.25
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4

JChem

• LogD (pH = 5.5): -4.624829
• LogD (pH = 7.4): -2.0540571
• Log P: 0.39216968
• 摩尔折射率: 82.6086 cm^3
• 极化性: 32.89506 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.767193
• 质子受体: 4
• 质子供体: 3