2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(1-ethyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 371097
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(CN2C(=O)CC3(C2)CCN(Cc2n(ccn2)CC)CC3)c(onc1C)C
• Canonical SMILES: CCn1ccnc1CN1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H29N5O2/c1-4-24-10-7-21-18(24)13-23-8-5-20(6-9-23)11-19(26)25(14-20)12-17-15(2)22-27-16(17)3/h7,10H,4-6,8-9,11-14H2,1-3H3
• InChIKey: NEGASLCEACBFPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(1-ethyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(1-ethylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethylisoxazol-4-yl)methyl]-8-[(1-ethyl-1H-imidazol-2-yl)methyl]-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): -1.3895291
• LogD (pH = 7.4): 0.056678455
• Log P: 0.30974773
• 摩尔折射率: 104.8847 cm^3
• 极化性: 39.55323 Å^3
• 极化表面积: 67.4 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: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.81
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5