8-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 500053
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)C(CCC)C)CC2)c(C2CC2)ocn1
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1ncoc1C1CC1)C
• InChI: InChI=1S/C19H27N3O4/c1-3-4-13(2)22-11-19(26-18(22)24)7-9-21(10-8-19)17(23)15-16(14-5-6-14)25-12-20-15/h12-14H,3-11H2,1-2H3
• InChIKey: RXGYGBGVRYMWDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(5-cyclopropyl-1,3-oxazol-4-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): 1.58802
• LogD (pH = 7.4): 1.58802
• Log P: 1.58802
• 摩尔折射率: 95.1692 cm^3
• 极化性: 36.492607 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: 1.57
• LOG S: -3.18
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5