1-[(3S)-3-(dimethylamino)azepan-1-yl]-5-phenylpentane-1,5-dione

• ChemBase编号: 700997
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CCCC(=O)c2ccccc2)C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)CCCC(=O)c1ccccc1)C
• InChI: InChI=1S/C19H28N2O2/c1-20(2)17-11-6-7-14-21(15-17)19(23)13-8-12-18(22)16-9-4-3-5-10-16/h3-5,9-10,17H,6-8,11-15H2,1-2H3/t17-/m0/s1
• InChIKey: YSBICKGOMLLDJZ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S)-3-(dimethylamino)azepan-1-yl]-5-phenylpentane-1,5-dione
• IUPAC传统名: 1-[(3S)-3-(dimethylamino)azepan-1-yl]-5-phenylpentane-1,5-dione
• 别名: 5-[(3S)-3-(dimethylamino)azepan-1-yl]-5-oxo-1-phenylpentan-1-one

理论计算性质

JChem

• Acid pKa: 16.127626
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3538267
• LogD (pH = 7.4): 1.4175799
• Log P: 2.369512
• 摩尔折射率: 93.402 cm^3
• 极化性: 36.32986 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.58
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6