dimethyl({[(1R,5S,6S)-3-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine

• ChemBase编号: 451646
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)N1C[C@@H]2[C@@H]([C@H]2CN(C)C)C1
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1nn(c(c1)c1cccs1)C)C
• InChI: InChI=1S/C17H22N4OS/c1-19(2)8-11-12-9-21(10-13(11)12)17(22)14-7-15(20(3)18-14)16-5-4-6-23-16/h4-7,11-13H,8-10H2,1-3H3/t11-,12-,13+
• InChIKey: RVXHRCBDWSBQJX-XYYAHUGASA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(1R,5S,6S)-3-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• IUPAC传统名: dimethyl({[(1R,5S,6S)-3-[1-methyl-5-(thiophen-2-yl)pyrazole-3-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• 别名: N,N-dimethyl-1-((1R*,5S*,6r)-3-{[1-methyl-5-(2-thienyl)-1H-pyrazol-3-yl]carbonyl}-3-azabicyclo[3.1.0]hex-6-yl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0963194
• LogD (pH = 7.4): -0.8268636
• Log P: 1.2938124
• 摩尔折射率: 103.5729 cm^3
• 极化性: 36.1446 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: -0.18
• LOG S: -2.77
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4