2-[(2-aminopyridin-3-yl)methyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 641968
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2c(nccc2)N)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1cccnc1N)CC1CC1
• InChI: InChI=1S/C18H26N4O/c19-16-15(3-1-8-20-16)12-21-10-7-18(13-21)6-2-9-22(17(18)23)11-14-4-5-14/h1,3,8,14H,2,4-7,9-13H2,(H2,19,20)
• InChIKey: DGOSIHQBKNBGSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-aminopyridin-3-yl)methyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(2-aminopyridin-3-yl)methyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2-aminopyridin-3-yl)methyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.057078
• LogD (pH = 7.4): -0.41960272
• Log P: 1.194988
• 摩尔折射率: 92.0126 cm^3
• 极化性: 35.054626 Å^3
• 极化表面积: 62.46 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: 1
• Log P: 1.17
• LOG S: -2.49
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4