1-methyl-3-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 512119
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)c2c(=O)n(ccc2)C)[C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C23H27N3O2/c1-15-5-7-16(8-6-15)19-14-26(20-17-9-12-25(13-10-17)21(19)20)23(28)18-4-3-11-24(2)22(18)27/h3-8,11,17,19-21H,9-10,12-14H2,1-2H3/t19-,20-,21-/m1/s1
• InChIKey: OSCVKIKJRRWVCV-NJDAHSKKSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-methyl-3-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyridin-2-one
• 别名: 1-methyl-3-{[(2R*,3S*,6R*)-3-(4-methylphenyl)-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): -0.948139
• LogD (pH = 7.4): 0.80486226
• Log P: 1.9185903
• 摩尔折射率: 110.7214 cm^3
• 极化性: 42.102386 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: 1.85
• LOG S: -3.53
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2