7-(cyclopropylmethyl)-2-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 561845
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)Cn2c(=O)cccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)Cn1ccccc1=O
• InChI: InChI=1S/C19H25N3O3/c23-16-4-1-2-9-20(16)13-17(24)22-11-8-19(14-22)7-3-10-21(18(19)25)12-15-5-6-15/h1-2,4,9,15H,3,5-8,10-14H2
• InChIKey: VLLZLMMCECBHDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[2-(2-oxopyridin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(2-oxopyridin-1(2H)-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.2846
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0914158
• LogD (pH = 7.4): 0.09141709
• Log P: 0.09141711
• 摩尔折射率: 95.1971 cm^3
• 极化性: 35.978806 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 0.46
• LOG S: -2.1
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4