7-(cyclopropylmethyl)-2-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 426012
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)CCc2nc3n(c2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C22H28N4O2/c27-20(8-7-18-15-24-11-2-1-4-19(24)23-18)26-13-10-22(16-26)9-3-12-25(21(22)28)14-17-5-6-17/h1-2,4,11,15,17H,3,5-10,12-14,16H2
• InChIKey: VDGPCTLYNZPEEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-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): 0.34929985
• LogD (pH = 7.4): 1.0613062
• Log P: 1.0886781
• 摩尔折射率: 107.5917 cm^3
• 极化性: 41.143974 Å^3
• 极化表面积: 57.92 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: 2.05
• LOG S: -3.73
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 5