8-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 428529
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c1(cc(no1)C1CC1)C(=O)N1CCC2(OC(=O)N(C2)C(CCC)C)CC1
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1onc(c1)C1CC1)C
• InChI: InChI=1S/C19H27N3O4/c1-3-4-13(2)22-12-19(25-18(22)24)7-9-21(10-8-19)17(23)16-11-15(20-26-16)14-5-6-14/h11,13-14H,3-10,12H2,1-2H3
• InChIKey: TVGFDFGLKRXQTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(3-cyclopropylisoxazol-5-yl)carbonyl]-3-(1-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8326601
• LogD (pH = 7.4): 1.8326606
• Log P: 1.8326606
• 摩尔折射率: 95.7989 cm^3
• 极化性: 36.49343 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.97
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5