(2R,3S,6R)-5-[(4-methoxypyridin-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 496785
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H27N3O/c1-26-19-7-10-23-18(13-19)14-25-15-20(16-5-3-2-4-6-16)22-21(25)17-8-11-24(22)12-9-17/h2-7,10,13,17,20-22H,8-9,11-12,14-15H2,1H3/t20-,21-,22-/m1/s1
• InChIKey: TYFQQPLLCCYAMD-YPAWHYETSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-5-[(4-methoxypyridin-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-5-[(4-methoxypyridin-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-5-[(4-methoxy-2-pyridinyl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9758351
• LogD (pH = 7.4): 0.73740077
• Log P: 2.5577493
• 摩尔折射率: 103.4331 cm^3
• 极化性: 40.762352 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.84
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4