2-cyclopropyl-9-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 541455
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(noc(c1)C)C(=O)N1CCC2(CN(C3CC3)CC(C2)c2ccccc2)CC1
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCC2(CC1)CN(CC(C2)c1ccccc1)C1CC1
• InChI: InChI=1S/C23H29N3O2/c1-17-13-21(24-28-17)22(27)25-11-9-23(10-12-25)14-19(18-5-3-2-4-6-18)15-26(16-23)20-7-8-20/h2-6,13,19-20H,7-12,14-16H2,1H3
• InChIKey: OYZSNIMQXGUYII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-cyclopropyl-9-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-cyclopropyl-9-[(5-methyl-3-isoxazolyl)carbonyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.33430296
• LogD (pH = 7.4): 1.0285324
• Log P: 3.02198
• 摩尔折射率: 110.4639 cm^3
• 极化性: 41.87217 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: 1.96
• LOG S: -3.64
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3