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

• ChemBase编号: 433285
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)CCOCC)CC3)c(onc1C)C
• Canonical SMILES: CCOCCC(=O)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H29N3O4/c1-4-25-10-5-17(23)21-8-6-19(7-9-21)11-18(24)22(13-19)12-16-14(2)20-26-15(16)3/h4-13H2,1-3H3
• InChIKey: LOZFCUJPJTUQFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(3-ethoxypropanoyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(3-ethoxypropanoyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-(3-ethoxypropanoyl)-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): -0.30335516
• LogD (pH = 7.4): -0.3033129
• Log P: -0.30331236
• 摩尔折射率: 98.5176 cm^3
• 极化性: 37.329647 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.42
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6