7-(cyclopropylmethyl)-2-[(6-methylpyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 517297
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)CN1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C19H27N3O/c1-15-4-2-5-17(20-15)13-21-11-9-19(14-21)8-3-10-22(18(19)23)12-16-6-7-16/h2,4-5,16H,3,6-14H2,1H3
• InChIKey: DCOBMCQXMZIQTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[(6-methylpyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[(6-methylpyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(6-methyl-2-pyridinyl)methyl]-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): -1.2209064
• LogD (pH = 7.4): 0.53248227
• Log P: 1.6422986
• 摩尔折射率: 91.068 cm^3
• 极化性: 35.6819 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.52
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4