7-(2-hydroxyethyl)-2-[3-(pyridin-2-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 429553
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)CCc2ncccc2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)CCc1ccccn1
• InChI: InChI=1S/C18H25N3O3/c22-13-12-20-10-3-7-18(17(20)24)8-11-21(14-18)16(23)6-5-15-4-1-2-9-19-15/h1-2,4,9,22H,3,5-8,10-14H2
• InChIKey: IHQSWCABUXLQCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-[3-(pyridin-2-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-[3-(pyridin-2-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-(3-pyridin-2-ylpropanoyl)-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): -0.43213692
• LogD (pH = 7.4): -0.38659233
• Log P: -0.38597715
• 摩尔折射率: 89.9067 cm^3
• 极化性: 34.96953 Å^3
• 极化表面积: 73.74 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: -0.1
• LOG S: -1.54
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5