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

• ChemBase编号: 358662
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCCCCC)CC2)c(C2CC2)ocn1
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C20H29N3O4/c1-2-3-4-5-10-23-13-20(27-19(23)25)8-11-22(12-9-20)18(24)16-17(15-6-7-15)26-14-21-16/h14-15H,2-13H2,1H3
• InChIKey: LOUOTHKVEOTEOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-3-hexyl-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): 2.0605824
• LogD (pH = 7.4): 2.0605824
• Log P: 2.0605824
• 摩尔折射率: 99.9524 cm^3
• 极化性: 38.32283 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.89
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7