1-(3-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-3-oxopropyl)-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 382536
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)CCn1c(C)cccc1=O)C
• InChI: InChI=1S/C16H25N3O3/c1-13-5-4-6-15(21)19(13)9-7-14(20)18-10-8-16(22,12-18)11-17(2)3/h4-6,22H,7-12H2,1-3H3
• InChIKey: WKSQEGVTEDOBMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-3-oxopropyl)-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(3-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-3-oxopropyl)-6-methylpyridin-2-one
• 别名: 1-(3-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-3-oxopropyl)-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.983349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.197491
• LogD (pH = 7.4): -2.5995827
• Log P: -1.0014707
• 摩尔折射率: 87.9283 cm^3
• 极化性: 32.83656 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.82
• LOG S: -2.05
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 5