1-[(1R,5S,6R)-6-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one

• ChemBase编号: 456087
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: [C@@H]12[C@@H]([C@H]1CN1CCN(c3c(cncc3)C)CC1)CN(C2)C(=O)CCCC
• Canonical SMILES: CCCCC(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C21H32N4O/c1-3-4-5-21(26)25-14-18-17(19(18)15-25)13-23-8-10-24(11-9-23)20-6-7-22-12-16(20)2/h6-7,12,17-19H,3-5,8-11,13-15H2,1-2H3/t17-,18-,19+
• InChIKey: FGDFNZPDYFWKOQ-LDLYASANSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5S,6R)-6-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one
• IUPAC传统名: 1-[(1R,5S,6R)-6-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one
• 别名: (1R*,5S*,6r)-6-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}-3-pentanoyl-3-azabicyclo[3.1.0]hexane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7208927
• LogD (pH = 7.4): 0.11326465
• Log P: 1.905215
• 摩尔折射率: 105.7292 cm^3
• 极化性: 40.502506 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.88
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6