(2R,3R,6R)-3-phenyl-5-(quinolin-5-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 388631
• 分子式: C25H27N3
• 平均质量: 369.50198
• 单一同位素质量: 369.22049788
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)Cc1c2c(nccc2)ccc1
• Canonical SMILES: c1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C25H27N3/c1-2-6-18(7-3-1)22-17-28(24-19-11-14-27(15-12-19)25(22)24)16-20-8-4-10-23-21(20)9-5-13-26-23/h1-10,13,19,22,24-25H,11-12,14-17H2/t22-,24+,25+/m0/s1
• InChIKey: XBZDBJVFNMHDSA-ICDZXHCJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-phenyl-5-(quinolin-5-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-phenyl-5-(quinolin-5-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-phenyl-1-(quinolin-5-ylmethyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.049178064
• LogD (pH = 7.4): 0.83726376
• Log P: 4.0092754
• 摩尔折射率: 113.5703 cm^3
• 极化性: 45.87579 Å^3
• 极化表面积: 19.37 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: 0
• Log P: 3.54
• LOG S: -3.91
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3