(1R,5S,6S)-3-[(4-methoxy-3-methylphenyl)methyl]-6-(4-methylpiperazine-1-carbonyl)-3-azabicyclo[3.1.0]hexane

• ChemBase编号: 629328
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1cc(c(cc1)OC)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1C)CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C20H29N3O2/c1-14-10-15(4-5-18(14)25-3)11-22-12-16-17(13-22)19(16)20(24)23-8-6-21(2)7-9-23/h4-5,10,16-17,19H,6-9,11-13H2,1-3H3/t16-,17+,19+
• InChIKey: KMPZLFBYGXFKHW-DZFIZOCASA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-3-[(4-methoxy-3-methylphenyl)methyl]-6-(4-methylpiperazine-1-carbonyl)-3-azabicyclo[3.1.0]hexane
• IUPAC传统名: (1R,5S,6S)-3-[(4-methoxy-3-methylphenyl)methyl]-6-(4-methylpiperazine-1-carbonyl)-3-azabicyclo[3.1.0]hexane
• 别名: (1R*,5S*,6r)-3-(4-methoxy-3-methylbenzyl)-6-[(4-methylpiperazin-1-yl)carbonyl]-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): -3.2431529
• LogD (pH = 7.4): -0.21219777
• Log P: 1.2081149
• 摩尔折射率: 100.0917 cm^3
• 极化性: 38.781868 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.82
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4