2-(3-hydroxypropyl)-8-(quinolin-6-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 550468
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc3c(nccc3)cc1)CCC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2ccc3c(c2)cccn3)CCC1=O
• InChI: InChI=1S/C22H29N3O2/c26-13-3-12-25-17-22(9-7-21(25)27)8-2-11-24(16-22)15-18-5-6-20-19(14-18)4-1-10-23-20/h1,4-6,10,14,26H,2-3,7-9,11-13,15-17H2
• InChIKey: WAULGNYXBAWXQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-8-(quinolin-6-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-8-(quinolin-6-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-8-(6-quinolinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7150595
• LogD (pH = 7.4): -0.095028706
• Log P: 1.4826058
• 摩尔折射率: 106.6878 cm^3
• 极化性: 42.793655 Å^3
• 极化表面积: 56.67 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: 1.54
• LOG S: -3.19
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5