4-(4-{[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl}phenyl)-2-methylbutan-2-ol

• ChemBase编号: 602394
• 分子式: C20H32N2O
• 平均质量: 316.48088
• 单一同位素质量: 316.25146365
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C2)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C20H32N2O/c1-20(2,23)10-9-15-5-7-16(8-6-15)11-22-13-18-17(12-21(3)4)19(18)14-22/h5-8,17-19,23H,9-14H2,1-4H3/t17-,18-,19+
• InChIKey: MOVNBMBHXSWXDH-LDLYASANSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl}phenyl)-2-methylbutan-2-ol
• IUPAC传统名: 4-(4-{[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl}phenyl)-2-methylbutan-2-ol
• 别名: 4-[4-({(1R*,5S*,6r)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hex-3-yl}methyl)phenyl]-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.3119845
• LogD (pH = 7.4): -1.8229682
• Log P: 2.4421637
• 摩尔折射率: 98.0377 cm^3
• 极化性: 38.278954 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.22
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7