8-[2-(2-hydroxyethoxy)ethyl]-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 861048
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)CCC2(C1)CN(CCC2)CCOCCO)CCc1ncccc1
• Canonical SMILES: OCCOCCN1CCCC2(C1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C20H31N3O3/c24-13-15-26-14-12-22-10-3-7-20(16-22)8-5-19(25)23(17-20)11-6-18-4-1-2-9-21-18/h1-2,4,9,24H,3,5-8,10-17H2
• InChIKey: FBNXWWLJJNOPEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2-hydroxyethoxy)ethyl]-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(2-hydroxyethoxy)ethyl]-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[2-(2-hydroxyethoxy)ethyl]-2-[2-(2-pyridinyl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.121228
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7510233
• LogD (pH = 7.4): -1.00251
• Log P: 0.31882808
• 摩尔折射率: 100.9649 cm^3
• 极化性: 39.64491 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -0.86
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 8