{[(1R,5S,6R)-3-(furan-2-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}(methyl)[3-(1-methyl-1H-pyrazol-4-yl)propyl]amine

• ChemBase编号: 317552
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: [C@@H]12[C@@H]([C@H]1CN(CCCc1cn(nc1)C)C)CN(C(=O)c1occc1)C2
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1ccco1)CCCc1cnn(c1)C
• InChI: InChI=1S/C19H26N4O2/c1-21(7-3-5-14-9-20-22(2)10-14)11-15-16-12-23(13-17(15)16)19(24)18-6-4-8-25-18/h4,6,8-10,15-17H,3,5,7,11-13H2,1-2H3/t15-,16-,17+
• InChIKey: UAPITIDLQGKEGM-OSYLJGHBSA-N

名称和登记号

名称

• IUPAC标准名: {[(1R,5S,6R)-3-(furan-2-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}(methyl)[3-(1-methyl-1H-pyrazol-4-yl)propyl]amine
• IUPAC传统名: {[(1R,5S,6R)-3-(furan-2-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}(methyl)[3-(1-methylpyrazol-4-yl)propyl]amine
• 别名: N-{[(1R*,5S*,6r)-3-(2-furoyl)-3-azabicyclo[3.1.0]hex-6-yl]methyl}-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3583586
• LogD (pH = 7.4): -1.3040032
• Log P: 1.0815372
• 摩尔折射率: 108.4008 cm^3
• 极化性: 36.614388 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.48
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 7