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

• ChemBase编号: 577836
• 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(cncc2)ccc1
• Canonical SMILES: c1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C25H27N3/c1-2-5-18(6-3-1)23-17-28(24-19-10-13-27(14-11-19)25(23)24)16-21-8-4-7-20-15-26-12-9-22(20)21/h1-9,12,15,19,23-25H,10-11,13-14,16-17H2/t23-,24+,25+/m0/s1
• InChIKey: RCKDEFQAUABPKN-ISJGIBHGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(isoquinolin-5-ylmethyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(isoquinolin-5-ylmethyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-(isoquinolin-5-ylmethyl)-3-phenyloctahydro-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): -0.3680223
• LogD (pH = 7.4): 0.48039597
• Log P: 3.6234252
• 摩尔折射率: 113.9423 cm^3
• 极化性: 45.86998 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: 3.41
• LOG S: -3.8
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3