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

• ChemBase编号: 551033
• 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(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C18H25N3O/c1-12-5-13(2)7-14(6-12)21-4-3-20(11-18(21)22)10-17-15-8-19-9-16(15)17/h5-7,15-17,19H,3-4,8-11H2,1-2H3/t15-,16+,17+
• InChIKey: OZAAQWMZNAUWOG-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-(3,5-dimethylphenyl)piperazin-2-one
• IUPAC传统名: 4-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-1-(3,5-dimethylphenyl)piperazin-2-one
• 别名: 4-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-1-(3,5-dimethylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.541447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4612465
• LogD (pH = 7.4): -1.9706271
• Log P: 1.3032799
• 摩尔折射率: 88.4927 cm^3
• 极化性: 34.33967 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.86
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3