7-(cyclopropylmethyl)-2-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 405509
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)Cn2c(ncc2)CC)CC1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C19H28N4O2/c1-2-16-20-8-11-21(16)13-17(24)23-10-7-19(14-23)6-3-9-22(18(19)25)12-15-4-5-15/h8,11,15H,2-7,9-10,12-14H2,1H3
• InChIKey: YRJMGCOQLJDIRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[2-(2-ethylimidazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(2-ethyl-1H-imidazol-1-yl)acetyl]-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): -0.22951603
• LogD (pH = 7.4): 0.57767266
• Log P: 0.7529316
• 摩尔折射率: 95.2322 cm^3
• 极化性: 36.77655 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.58
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5