(1R,5S,6S)-6-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane

• ChemBase编号: 718952
• 分子式: C23H29N3
• 平均质量: 347.49646
• 单一同位素质量: 347.23614794
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)C(c1ccccc1)N1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C23H29N3/c1-3-7-18(8-4-1)23(19-9-5-2-6-10-19)26-13-11-25(12-14-26)17-22-20-15-24-16-21(20)22/h1-10,20-24H,11-17H2/t20-,21+,22+
• InChIKey: JSTZXWLPWQBLGC-ZBYYUNFXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.430397
• LogD (pH = 7.4): -1.7331613
• Log P: 3.0274436
• 摩尔折射率: 107.847 cm^3
• 极化性: 42.654015 Å^3
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.58
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 5