1-(isoquinolin-5-yl)-3-{1-oxaspiro[4.5]decan-3-yl}urea

• ChemBase编号: 576690
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(Nc1c2c(cncc2)ccc1)NC1CC2(OC1)CCCCC2
• Canonical SMILES: O=C(Nc1cccc2c1ccnc2)NC1COC2(C1)CCCCC2
• InChI: InChI=1S/C19H23N3O2/c23-18(21-15-11-19(24-13-15)8-2-1-3-9-19)22-17-6-4-5-14-12-20-10-7-16(14)17/h4-7,10,12,15H,1-3,8-9,11,13H2,(H2,21,22,23)
• InChIKey: KNOLWANWDHFTIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(isoquinolin-5-yl)-3-{1-oxaspiro[4.5]decan-3-yl}urea
• IUPAC传统名: 1-(isoquinolin-5-yl)-3-{1-oxaspiro[4.5]decan-3-yl}urea
• 别名: N-isoquinolin-5-yl-N'-1-oxaspiro[4.5]dec-3-ylurea

理论计算性质

JChem

• Acid pKa: 12.847803
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4398208
• LogD (pH = 7.4): 2.4963717
• Log P: 2.4971566
• 摩尔折射率: 93.3016 cm^3
• 极化性: 36.923946 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.88
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 2