(3S)-N,N-dimethyl-1-(4-methyl-1H-imidazole-2-carbonyl)azepan-3-amine

• ChemBase编号: 821048
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(nc(c[nH]1)C)C(=O)N1C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)c1[nH]cc(n1)C)C
• InChI: InChI=1S/C13H22N4O/c1-10-8-14-12(15-10)13(18)17-7-5-4-6-11(9-17)16(2)3/h8,11H,4-7,9H2,1-3H3,(H,14,15)/t11-/m0/s1
• InChIKey: AMXKCEBPSAZDSU-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N,N-dimethyl-1-(4-methyl-1H-imidazole-2-carbonyl)azepan-3-amine
• IUPAC传统名: (3S)-N,N-dimethyl-1-(4-methyl-1H-imidazole-2-carbonyl)azepan-3-amine
• 别名: (3S)-N,N-dimethyl-1-[(4-methyl-1H-imidazol-2-yl)carbonyl]azepan-3-amine

理论计算性质

JChem

• Acid pKa: 11.243544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.611722
• LogD (pH = 7.4): -1.0160904
• Log P: 0.590461
• 摩尔折射率: 71.7846 cm^3
• 极化性: 27.286144 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.33
• LOG S: -2.62
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2