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

• ChemBase编号: 845264
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)CCC2(C1)CN(CCC2)CCOCCO)Cc1ncccc1
• Canonical SMILES: OCCOCCN1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C19H29N3O3/c23-11-13-25-12-10-21-9-3-6-19(15-21)7-5-18(24)22(16-19)14-17-4-1-2-8-20-17/h1-2,4,8,23H,3,5-7,9-16H2
• InChIKey: QTNTZPPMBLKOKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2-hydroxyethoxy)ethyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(2-hydroxyethoxy)ethyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[2-(2-hydroxyethoxy)ethyl]-2-(2-pyridinylmethyl)-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): -2.9316773
• LogD (pH = 7.4): -1.2034247
• Log P: 0.08181533
• 摩尔折射率: 96.2655 cm^3
• 极化性: 37.8042 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.17
• LOG S: -1.6
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7