1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethan-1-one

• ChemBase编号: 528004
• 分子式: C19H30N2OS
• 平均质量: 334.5193
• 单一同位素质量: 334.20788459
• SMILES: N1(C(=O)CSCc2cc(cc(c2)C)C)C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)CSCc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C19H30N2OS/c1-15-9-16(2)11-17(10-15)13-23-14-19(22)21-8-6-5-7-18(12-21)20(3)4/h9-11,18H,5-8,12-14H2,1-4H3/t18-/m0/s1
• InChIKey: VOQMGQADDVLPDV-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethanone
• 别名: (3S)-1-{[(3,5-dimethylbenzyl)thio]acetyl}-N,N-dimethylazepan-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.40630236
• LogD (pH = 7.4): 1.9999619
• Log P: 3.606954
• 摩尔折射率: 101.315 cm^3
• 极化性: 39.19892 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.91
• LOG S: -4.98
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5