N-(quinolin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 393204
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1C(C(=O)NCc2cc3c(nc2)cccc3)CC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C19H24N4O/c24-18(17-10-19(13-23-17)5-7-20-8-6-19)22-12-14-9-15-3-1-2-4-16(15)21-11-14/h1-4,9,11,17,20,23H,5-8,10,12-13H2,(H,22,24)
• InChIKey: LEYHKZHXMYENMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(quinolin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-(quinolin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-(3-quinolinylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.435918
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.655399
• LogD (pH = 7.4): -4.346373
• Log P: 0.80474925
• 摩尔折射率: 93.417 cm^3
• 极化性: 38.188885 Å^3
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.34
• LOG S: -3.17
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 3