3-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-1,4,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 406869
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C20H31N3O3/c1-13-10-14(2)21(5)19(24)18(13)20(25)22-8-6-17(7-9-22)23-11-15(3)26-16(4)12-23/h10,15-17H,6-9,11-12H2,1-5H3/t15-,16+
• InChIKey: VSTBEGJGCXECGR-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-1,4,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-1,4,6-trimethylpyridin-2-one
• 别名: 3-({4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}carbonyl)-1,4,6-trimethyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9601351
• LogD (pH = 7.4): -0.19120736
• Log P: 0.5550803
• 摩尔折射率: 104.0962 cm^3
• 极化性: 39.537148 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.67
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 2