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

• ChemBase编号: 751834
• 分子式: C21H22ClN3O
• 平均质量: 367.87188
• 单一同位素质量: 367.14514002
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)c1ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C21H22ClN3O/c22-16-6-7-18(23-12-16)21(26)25-13-17(14-4-2-1-3-5-14)20-19(25)15-8-10-24(20)11-9-15/h1-7,12,15,17,19-20H,8-11,13H2/t17-,19+,20+/m0/s1
• InChIKey: XWMWDXPRZRNUKD-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(5-chloropyridine-2-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(5-chloropyridine-2-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(5-chloropyridin-2-yl)carbonyl]-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): 0.40513214
• LogD (pH = 7.4): 2.177892
• Log P: 2.9804392
• 摩尔折射率: 102.254 cm^3
• 极化性: 39.6588 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.53
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2