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

• ChemBase编号: 742664
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ccncc1)CCC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2ccncc2)CCC1=O
• InChI: InChI=1S/C18H27N3O2/c22-12-2-11-21-15-18(7-3-17(21)23)6-1-10-20(14-18)13-16-4-8-19-9-5-16/h4-5,8-9,22H,1-3,6-7,10-15H2
• InChIKey: KVDKALTUJKYZFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-8-(4-pyridinylmethyl)-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): -2.7575443
• LogD (pH = 7.4): -1.0016353
• Log P: 0.10727868
• 摩尔折射率: 90.6096 cm^3
• 极化性: 35.262436 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: 0.18
• LOG S: -1.68
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5