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

• ChemBase编号: 404813
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: [C@@H]12[C@@H]([C@H]1CN(CCCc1cn(nc1)C)C)CN(C(=O)c1c(C)cccc1)C2
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1ccccc1C)CCCc1cnn(c1)C
• InChI: InChI=1S/C22H30N4O/c1-16-7-4-5-9-18(16)22(27)26-14-20-19(21(20)15-26)13-24(2)10-6-8-17-11-23-25(3)12-17/h4-5,7,9,11-12,19-21H,6,8,10,13-15H2,1-3H3/t19-,20-,21+
• InChIKey: XLPUNHOIJIZASE-MZADTFQBSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl]{[(1R,5S,6R)-3-(2-methylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}amine
• IUPAC传统名: methyl({[(1R,5S,6R)-3-(2-methylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl})[3-(1-methylpyrazol-4-yl)propyl]amine
• 别名: N-methyl-N-{[(1R*,5S*,6r)-3-(2-methylbenzoyl)-3-azabicyclo[3.1.0]hex-6-yl]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): -0.90518415
• LogD (pH = 7.4): 0.1491715
• Log P: 2.534712
• 摩尔折射率: 121.0511 cm^3
• 极化性: 41.49663 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.08
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7