9-[(2-aminopyridin-3-yl)methyl]-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 391567
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(nccc1)N)CC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)Cc1cccnc1N
• InChI: InChI=1S/C18H26N4O/c19-17-14(2-1-9-20-17)12-21-10-7-18(8-11-21)6-5-16(23)22(13-18)15-3-4-15/h1-2,9,15H,3-8,10-13H2,(H2,19,20)
• InChIKey: GXSWFKURFFJFTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-aminopyridin-3-yl)methyl]-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2-aminopyridin-3-yl)methyl]-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-aminopyridin-3-yl)methyl]-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0149941
• LogD (pH = 7.4): -0.20678394
• Log P: 0.8126096
• 摩尔折射率: 91.831 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.11
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3