2-(4-{[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}phenyl)ethan-1-amine

• ChemBase编号: 572801
• 分子式: C25H33N3
• 平均质量: 375.54962
• 单一同位素质量: 375.26744807
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)Cc1ccc(cc1)CCN
• Canonical SMILES: NCCc1ccc(cc1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C25H33N3/c1-18-2-8-21(9-3-18)23-17-28(16-20-6-4-19(5-7-20)10-13-26)24-22-11-14-27(15-12-22)25(23)24/h2-9,22-25H,10-17,26H2,1H3/t23-,24+,25+/m0/s1
• InChIKey: MQQAVNHQRUNOBV-ISJGIBHGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}phenyl)ethan-1-amine
• IUPAC传统名: 2-(4-{[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}phenyl)ethanamine
• 别名: 2-(4-{[(3R*,3aR*,7aR*)-3-(4-methylphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]methyl}phenyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1544826
• LogD (pH = 7.4): -1.5435116
• Log P: 3.779472
• 摩尔折射率: 117.9186 cm^3
• 极化性: 46.10581 Å^3
• 极化表面积: 32.5 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: 3.37
• LOG S: -3.81
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 5