1,6-dimethyl-3-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 549929
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(C(=O)N2[C@H]3[C@@H]([C@H](C2)c2ccccc2)N2CCC3CC2)c(=O)n(c(cc1)C)C
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-15-8-9-18(22(27)24(15)2)23(28)26-14-19(16-6-4-3-5-7-16)21-20(26)17-10-12-25(21)13-11-17/h3-9,17,19-21H,10-14H2,1-2H3/t19-,20-,21-/m1/s1
• InChIKey: QFMMPZUUVZVZAS-NJDAHSKKSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-3-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1,6-dimethyl-3-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyridin-2-one
• 别名: 1,6-dimethyl-3-{[(2R*,3S*,6R*)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2307723
• LogD (pH = 7.4): 0.5274886
• Log P: 1.6072416
• 摩尔折射率: 111.4993 cm^3
• 极化性: 42.180187 Å^3
• 极化表面积: 43.86 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: 1.98
• LOG S: -3.64
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2