7-(2-hydroxyethyl)-2-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 504606
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)CCn2c(=O)cccc2C)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C19H27N3O4/c1-15-4-2-5-17(25)22(15)10-6-16(24)21-11-8-19(14-21)7-3-9-20(12-13-23)18(19)26/h2,4-5,23H,3,6-14H2,1H3
• InChIKey: GIOLIEZHDJARQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-[3-(2-methyl-6-oxopyridin-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9401771
• LogD (pH = 7.4): -0.9401767
• Log P: -0.9401767
• 摩尔折射率: 100.0659 cm^3
• 极化性: 37.347496 Å^3
• 极化表面积: 81.16 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: -0.34
• LOG S: -2.85
• 极化表面积: 82.85 Å^2
• 可自由旋转的化学键: 5