1-methyl-3-phenyl-8-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-1,8-diazaspiro[4.5]decane

• ChemBase编号: 653379
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCC2(N(CC(C2)c2ccccc2)C)CC1
• Canonical SMILES: CN1CC(CC21CCN(CC2)C(=O)c1noc(c1)C(C)C)c1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-16(2)20-13-19(23-27-20)21(26)25-11-9-22(10-12-25)14-18(15-24(22)3)17-7-5-4-6-8-17/h4-8,13,16,18H,9-12,14-15H2,1-3H3
• InChIKey: BNUHSSOADFSSLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-phenyl-8-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-(5-isopropyl-1,2-oxazole-3-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• 别名: 8-[(5-isopropyl-3-isoxazolyl)carbonyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.44528225
• LogD (pH = 7.4): 0.7567786
• Log P: 2.9638395
• 摩尔折射率: 107.5934 cm^3
• 极化性: 40.757805 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.61
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3