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

• ChemBase编号: 437845
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: c1(C(=O)N2C[C@@H]3[C@@H]([C@H]3CN(C)C)C2)cc(oc1C)C(C)C
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1cc(oc1C)C(C)C)C
• InChI: InChI=1S/C17H26N2O2/c1-10(2)16-6-12(11(3)21-16)17(20)19-8-14-13(7-18(4)5)15(14)9-19/h6,10,13-15H,7-9H2,1-5H3/t13-,14-,15+
• InChIKey: QMANUFJNYAKTCK-QKDCVEJESA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(1R,5S,6S)-3-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• IUPAC传统名: {[(1R,5S,6S)-3-(5-isopropyl-2-methylfuran-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine
• 别名: 1-[(1R*,5S*,6r)-3-(5-isopropyl-2-methyl-3-furoyl)-3-azabicyclo[3.1.0]hex-6-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.8275405
• LogD (pH = 7.4): -0.5580851
• Log P: 1.562591
• 摩尔折射率: 84.9463 cm^3
• 极化性: 32.04423 Å^3
• 极化表面积: 36.69 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: 1.93
• LOG S: -2.97
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4