{9-[(2-aminopyridin-3-yl)methyl]-3-cyclopentanecarbonyl-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 327198
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(C(=O)C2CCCC2)CC(C2(CC1)CCN(Cc1c(nccc1)N)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1cccnc1N)C(=O)C1CCCC1
• InChI: InChI=1S/C22H34N4O2/c23-20-18(6-3-10-24-20)14-25-11-7-22(8-12-25)9-13-26(15-19(22)16-27)21(28)17-4-1-2-5-17/h3,6,10,17,19,27H,1-2,4-5,7-9,11-16H2,(H2,23,24)
• InChIKey: AFAVULMFIGDIMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {9-[(2-aminopyridin-3-yl)methyl]-3-cyclopentanecarbonyl-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {9-[(2-aminopyridin-3-yl)methyl]-3-cyclopentanecarbonyl-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: [9-[(2-aminopyridin-3-yl)methyl]-3-(cyclopentylcarbonyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.412908
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9942755
• LogD (pH = 7.4): -0.21557643
• Log P: 1.0087166
• 摩尔折射率: 112.3222 cm^3
• 极化性: 43.041737 Å^3
• 极化表面积: 82.69 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: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.75
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 4