2-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 480232
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C12(C(=O)N(Cc3cc(OC)ccc3)CCC2)CN(Cc2n(c(nc2)C)C)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)Cc1cnc(n1C)C
• InChI: InChI=1S/C22H30N4O2/c1-17-23-13-19(24(17)2)15-25-11-9-22(16-25)8-5-10-26(21(22)27)14-18-6-4-7-20(12-18)28-3/h4,6-7,12-13H,5,8-11,14-16H2,1-3H3
• InChIKey: FAMPUNVYUUUTLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(2,3-dimethylimidazol-4-yl)methyl]-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-7-(3-methoxybenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8462415
• LogD (pH = 7.4): 0.07741111
• Log P: 1.5816253
• 摩尔折射率: 110.4591 cm^3
• 极化性: 42.465725 Å^3
• 极化表面积: 50.6 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: 1.63
• LOG S: -2.44
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4