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

• ChemBase编号: 520395
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(c1nc(ccn1)NC)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)c2nccc(n2)NC)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C22H29N5O/c1-3-26-16-22(15-18(20(26)28)17-7-5-4-6-8-17)10-13-27(14-11-22)21-24-12-9-19(23-2)25-21/h4-9,12,18H,3,10-11,13-16H2,1-2H3,(H,23,24,25)
• InChIKey: UUUYVNIHEDASRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[4-(methylamino)pyrimidin-2-yl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[4-(methylamino)pyrimidin-2-yl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[4-(methylamino)-2-pyrimidinyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5927776
• LogD (pH = 7.4): 2.662301
• Log P: 2.8219426
• 摩尔折射率: 114.1844 cm^3
• 极化性: 42.254932 Å^3
• 极化表面积: 61.36 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: 4.3
• LOG S: -5.64
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4