2-(2-hydroxyethyl)-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 683463
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ccncc1)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2ccncc2)CCC1=O
• InChI: InChI=1S/C17H25N3O2/c21-11-10-20-14-17(6-2-16(20)22)5-1-9-19(13-17)12-15-3-7-18-8-4-15/h3-4,7-8,21H,1-2,5-6,9-14H2
• InChIKey: NGTFPZKDLBGMRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-(4-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8175037
• LogD (pH = 7.4): -1.0615946
• Log P: 0.047318947
• 摩尔折射率: 85.7442 cm^3
• 极化性: 33.42184 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: -0.04
• LOG S: -1.39
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4