9-[(2-aminopyridin-3-yl)methyl]-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 591843
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(Cc1c(nccc1)N)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2cccnc2N)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C23H30N4O/c1-2-27-17-23(15-20(22(27)28)18-7-4-3-5-8-18)10-13-26(14-11-23)16-19-9-6-12-25-21(19)24/h3-9,12,20H,2,10-11,13-17H2,1H3,(H2,24,25)
• InChIKey: LTDCLIMBSJGCEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-aminopyridin-3-yl)methyl]-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2-aminopyridin-3-yl)methyl]-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-amino-3-pyridinyl)methyl]-2-ethyl-4-phenyl-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): -0.4126632
• LogD (pH = 7.4): 1.4009172
• Log P: 2.3806434
• 摩尔折射率: 114.0379 cm^3
• 极化性: 43.545773 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: 2.5
• LOG S: -4.09
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4