7-methyl-2-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 560227
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C20H26N4O2/c1-15-21-16-6-3-4-7-17(16)24(15)12-8-18(25)23-13-10-20(14-23)9-5-11-22(2)19(20)26/h3-4,6-7H,5,8-14H2,1-2H3
• InChIKey: BEGDKJHLVCWODZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[3-(2-methyl-1,3-benzodiazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[3-(2-methyl-1H-benzimidazol-1-yl)propanoyl]-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): 0.23211363
• LogD (pH = 7.4): 0.88991064
• Log P: 0.9135594
• 摩尔折射率: 99.3184 cm^3
• 极化性: 39.461502 Å^3
• 极化表面积: 58.44 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: 1.43
• LOG S: -2.94
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3