4-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 782019
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C18H25N3O/c1-13-2-4-14(5-3-13)10-21-7-6-20(12-18(21)22)11-17-15-8-19-9-16(15)17/h2-5,15-17,19H,6-12H2,1H3/t15-,16+,17+
• InChIKey: NCIKTKQRSQFHNS-FVQHAEBGSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-1-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.246966
• LogD (pH = 7.4): -2.5523236
• Log P: 0.8563732
• 摩尔折射率: 88.2865 cm^3
• 极化性: 34.427795 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 1.23
• LOG S: -2.43
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4