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

• ChemBase编号: 569389
• 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(ccn2)CC)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)Cc1nccn1CC
• InChI: InChI=1S/C22H30N4O2/c1-3-25-13-10-23-20(25)16-24-12-9-22(17-24)8-5-11-26(21(22)27)15-18-6-4-7-19(14-18)28-2/h4,6-7,10,13-14H,3,5,8-9,11-12,15-17H2,1-2H3
• InChIKey: GEIWIAILPXFWDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethyl-1H-imidazol-2-yl)methyl]-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(1-ethylimidazol-2-yl)methyl]-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1-ethyl-1H-imidazol-2-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): -0.46067968
• LogD (pH = 7.4): 1.218269
• Log P: 1.9685339
• 摩尔折射率: 110.2165 cm^3
• 极化性: 42.543858 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.38
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4