2-[6-(dimethylamino)pyridine-3-carbonyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 346457
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)c2cnc(N(C)C)cc2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C18H26N4O3/c1-20(2)15-5-4-14(12-19-15)16(24)22-9-7-18(13-22)6-3-8-21(10-11-23)17(18)25/h4-5,12,23H,3,6-11,13H2,1-2H3
• InChIKey: WKYPXBJYFCSVHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(dimethylamino)pyridine-3-carbonyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[6-(dimethylamino)pyridine-3-carbonyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[6-(dimethylamino)pyridin-3-yl]carbonyl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0826421
• LogD (pH = 7.4): 0.016440416
• Log P: 0.017874233
• 摩尔折射率: 96.4202 cm^3
• 极化性: 35.912853 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.78
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 4