7-(cyclobutylmethyl)-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 769374
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(Cc2cc(no2)c2ccccc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1onc(c1)c1ccccc1)CC1CCC1
• InChI: InChI=1S/C23H29N3O2/c27-22-23(10-5-12-26(22)15-18-6-4-7-18)11-13-25(17-23)16-20-14-21(24-28-20)19-8-2-1-3-9-19/h1-3,8-9,14,18H,4-7,10-13,15-17H2
• InChIKey: MFOAQWVXWNVZGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(3-phenylisoxazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.16010906
• LogD (pH = 7.4): 1.7026845
• Log P: 3.4093199
• 摩尔折射率: 109.8403 cm^3
• 极化性: 43.60048 Å^3
• 极化表面积: 49.58 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: 2.8
• LOG S: -4.36
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5