3-[(3S,4R)-4-amino-3-methoxypiperidine-1-carbonyl]-6-ethyl-1,5-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 426996
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1cc(C)c(n(c1=O)C)CC
• InChI: InChI=1S/C16H25N3O3/c1-5-13-10(2)8-11(15(20)18(13)3)16(21)19-7-6-12(17)14(9-19)22-4/h8,12,14H,5-7,9,17H2,1-4H3/t12-,14+/m1/s1
• InChIKey: DZMCVQZTLMHLCU-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-4-amino-3-methoxypiperidine-1-carbonyl]-6-ethyl-1,5-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(3S,4R)-4-amino-3-methoxypiperidine-1-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one
• 别名: 3-{[(3S*,4R*)-4-amino-3-methoxypiperidin-1-yl]carbonyl}-6-ethyl-1,5-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.36397
• LogD (pH = 7.4): -2.271385
• Log P: -0.39984342
• 摩尔折射率: 86.4871 cm^3
• 极化性: 32.90776 Å^3
• 极化表面积: 75.87 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: 4
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.53
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 3