2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(morpholine-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 690883
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)N2CCOCC2)CC3)c(onc1C)C
• Canonical SMILES: O=C(N1CCOCC1)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H28N4O4/c1-14-16(15(2)27-20-14)12-23-13-19(11-17(23)24)3-5-21(6-4-19)18(25)22-7-9-26-10-8-22/h3-13H2,1-2H3
• InChIKey: IJJYPJMOKQVILQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(morpholine-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(morpholine-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-(4-morpholinylcarbonyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.82774824
• LogD (pH = 7.4): -0.8277059
• Log P: -0.8277054
• 摩尔折射率: 100.1608 cm^3
• 极化性: 37.771687 Å^3
• 极化表面积: 79.12 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: 5
• 质子供体: 0
• Log P: 0.05
• LOG S: -3.3
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 2