9-(3-ethyl-1,2-oxazole-5-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 771242
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC3OCCC3)CC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C20H29N3O4/c1-2-15-12-17(27-21-15)19(25)22-9-7-20(8-10-22)6-5-18(24)23(14-20)13-16-4-3-11-26-16/h12,16H,2-11,13-14H2,1H3
• InChIKey: YDZWVVWEHATXJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-ethyl-1,2-oxazole-5-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-ethyl-1,2-oxazole-5-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-ethylisoxazol-5-yl)carbonyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.69082206
• LogD (pH = 7.4): 0.69082314
• Log P: 0.69082314
• 摩尔折射率: 100.8845 cm^3
• 极化性: 38.3241 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.71
• LOG S: -2.64
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4