5-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 359411
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(C(=O)N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)cn(c(=O)cc1)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C18H25N3O2/c1-19-11-15(5-7-17(19)22)18(23)21-10-14-4-6-16(12-21)20(9-14)8-13-2-3-13/h5,7,11,13-14,16H,2-4,6,8-10,12H2,1H3/t14-,16-/m1/s1
• InChIKey: AUTOHJUUVDLCMV-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methylpyridin-2-one
• 别名: 5-{[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-1-methyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7865257
• LogD (pH = 7.4): -1.3145579
• Log P: 0.51378435
• 摩尔折射率: 90.3703 cm^3
• 极化性: 34.4304 Å^3
• 极化表面积: 43.86 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: 0.47
• LOG S: -1.9
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3