1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethan-1-one

• ChemBase编号: 737546
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)CC(CC1)(CN(C)C)O
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCC(C1)(O)CN(C)C
• InChI: InChI=1S/C17H27N3O3/c1-5-14-15(7-6-13(2)18-14)23-10-16(21)20-9-8-17(22,12-20)11-19(3)4/h6-7,22H,5,8-12H2,1-4H3
• InChIKey: NAORNFKDMSKAFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethan-1-one
• IUPAC传统名: 1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethanone
• 别名: 3-[(dimethylamino)methyl]-1-{[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.982065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9308858
• LogD (pH = 7.4): -1.7354057
• Log P: -0.119915776
• 摩尔折射率: 88.642 cm^3
• 极化性: 34.688583 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.9
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6