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

• ChemBase编号: 475720
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C12(C(=O)N(Cc3cnccc3)CCC2)CN(Cc2n(c(nc2)C)C)CC1
• Canonical SMILES: Cc1ncc(n1C)CN1CCC2(C1)CCCN(C2=O)Cc1cccnc1
• InChI: InChI=1S/C20H27N5O/c1-16-22-12-18(23(16)2)14-24-10-7-20(15-24)6-4-9-25(19(20)26)13-17-5-3-8-21-11-17/h3,5,8,11-12H,4,6-7,9-10,13-15H2,1-2H3
• InChIKey: PNLGHZPIXQWZBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(2,3-dimethylimidazol-4-yl)methyl]-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-7-(3-pyridinylmethyl)-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): -2.9534047
• LogD (pH = 7.4): -0.9610488
• Log P: 0.5216242
• 摩尔折射率: 101.839 cm^3
• 极化性: 39.049374 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.21
• LOG S: -1.75
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4