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

• ChemBase编号: 510931
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(C(=O)N2CCC3(CN(C4CC4)CC(C3)c3ccccc3)CC2)ncoc1C
• Canonical SMILES: O=C(c1ncoc1C)N1CCC2(CC1)CN(CC(C2)c1ccccc1)C1CC1
• InChI: InChI=1S/C23H29N3O2/c1-17-21(24-16-28-17)22(27)25-11-9-23(10-12-25)13-19(18-5-3-2-4-6-18)14-26(15-23)20-7-8-20/h2-6,16,19-20H,7-15H2,1H3
• InChIKey: WCOWGEPHHRVYHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-(5-methyl-1,3-oxazole-4-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-cyclopropyl-9-(5-methyl-1,3-oxazole-4-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-cyclopropyl-9-[(5-methyl-1,3-oxazol-4-yl)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): -0.756957
• LogD (pH = 7.4): 0.60587835
• Log P: 2.5993261
• 摩尔折射率: 109.7313 cm^3
• 极化性: 41.869156 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: 2.0
• LOG S: -3.67
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3