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

• ChemBase编号: 696765
• 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(CN(C(=O)C2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)c1onc(c1)C1CC1
• InChI: InChI=1S/C19H27N3O4/c1-25-10-2-7-22-13-19(12-17(22)23)5-8-21(9-6-19)18(24)16-11-15(20-26-16)14-3-4-14/h11,14H,2-10,12-13H2,1H3
• InChIKey: XQBOSVAOXRZFFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3-cyclopropyl-5-isoxazolyl)carbonyl]-2-(3-methoxypropyl)-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): -0.08009088
• LogD (pH = 7.4): -0.08008995
• Log P: -0.080089934
• 摩尔折射率: 96.71 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.65
• LOG S: -2.59
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6