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

• ChemBase编号: 735576
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(Cc2c(nccc2)N)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1cccnc1N)CC1CCC1
• InChI: InChI=1S/C19H28N4O/c20-17-16(6-2-9-21-17)13-22-11-8-19(14-22)7-3-10-23(18(19)24)12-15-4-1-5-15/h2,6,9,15H,1,3-5,7-8,10-14H2,(H2,20,21)
• InChIKey: WJSPVOKWFMENLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-aminopyridin-3-yl)methyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(2-aminopyridin-3-yl)methyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2-amino-3-pyridinyl)methyl]-7-(cyclobutylmethyl)-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): -1.6125093
• LogD (pH = 7.4): 0.024965957
• Log P: 1.6395568
• 摩尔折射率: 96.6136 cm^3
• 极化性: 36.896343 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: 1.74
• LOG S: -3.08
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4