2-butyl-8-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 472017
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCCC)CCC2)cc(no1)C1CC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2onc(c2)C2CC2)CCC1=O
• InChI: InChI=1S/C20H29N3O3/c1-2-3-10-22-13-20(9-7-18(22)24)8-4-11-23(14-20)19(25)17-12-16(21-26-17)15-5-6-15/h12,15H,2-11,13-14H2,1H3
• InChIKey: NWKOFQIFHRRNEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-8-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-butyl-8-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-butyl-8-[(3-cyclopropyl-5-isoxazolyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8313001
• LogD (pH = 7.4): 1.831301
• Log P: 1.831301
• 摩尔折射率: 99.1217 cm^3
• 极化性: 37.598103 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.73
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5