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

• ChemBase编号: 745060
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(C(=O)c2cnc(N(C)C)cc2)CC1
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(nc1)N(C)C)C
• InChI: InChI=1S/C19H28N4O2/c1-14(2)23-10-5-8-19(18(23)25)9-11-22(13-19)17(24)15-6-7-16(20-12-15)21(3)4/h6-7,12,14H,5,8-11,13H2,1-4H3
• InChIKey: UJPAMSJPIAWMHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3808427
• LogD (pH = 7.4): 1.4799254
• Log P: 1.4813592
• 摩尔折射率: 99.2953 cm^3
• 极化性: 37.103695 Å^3
• 极化表面积: 56.75 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: 3
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.75
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3