1-[(1R,5S,6R)-6-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one

• ChemBase编号: 666210
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: [C@@H]12[C@@H]([C@H]1CN1CCN(Cc3nc(on3)C)CC1)CN(C2)C(=O)CCC
• Canonical SMILES: CCCC(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C18H29N5O2/c1-3-4-18(24)23-10-15-14(16(15)11-23)9-21-5-7-22(8-6-21)12-17-19-13(2)25-20-17/h14-16H,3-12H2,1-2H3/t14-,15-,16+
• InChIKey: TZEFDSCRZNIZCP-PHZGNYQRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5S,6R)-6-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one
• IUPAC传统名: 1-[(1R,5S,6R)-6-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one
• 别名: (1R*,5S*,6r)-3-butyryl-6-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)-3-azabicyclo[3.1.0]hexane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2237406
• LogD (pH = 7.4): -0.43236423
• Log P: 0.52696717
• 摩尔折射率: 96.9255 cm^3
• 极化性: 36.91991 Å^3
• 极化表面积: 65.71 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: 6
• 质子供体: 0
• Log P: 0.05
• LOG S: -3.09
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6