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

• ChemBase编号: 328255
• 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(Cc1c3c(ncc1)cccc3)CCC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2ccnc3c2cccc3)CCC1=O
• InChI: InChI=1S/C22H29N3O2/c26-14-4-13-25-17-22(10-7-21(25)27)9-3-12-24(16-22)15-18-8-11-23-20-6-2-1-5-19(18)20/h1-2,5-6,8,11,26H,3-4,7,9-10,12-17H2
• InChIKey: JCRCGWVIPNPVJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-8-(quinolin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-8-(quinolin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-8-(4-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): -1.8117504
• LogD (pH = 7.4): -0.3271536
• Log P: 1.4826058
• 摩尔折射率: 106.6878 cm^3
• 极化性: 42.79442 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