1-(9-{[2-(ethylamino)pyrimidin-5-yl]methyl}-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethan-1-one

• ChemBase编号: 470172
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: N1(C(=O)COC)CCC2(CC1)CCN(Cc1cnc(nc1)NCC)CC2
• Canonical SMILES: COCC(=O)N1CCC2(CC1)CCN(CC2)Cc1cnc(nc1)NCC
• InChI: InChI=1S/C19H31N5O2/c1-3-20-18-21-12-16(13-22-18)14-23-8-4-19(5-9-23)6-10-24(11-7-19)17(25)15-26-2/h12-13H,3-11,14-15H2,1-2H3,(H,20,21,22)
• InChIKey: WIKGUCFVBNYFQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(9-{[2-(ethylamino)pyrimidin-5-yl]methyl}-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(9-{[2-(ethylamino)pyrimidin-5-yl]methyl}-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone
• 别名: N-ethyl-5-{[9-(methoxyacetyl)-3,9-diazaspiro[5.5]undec-3-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.006939
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.675617
• LogD (pH = 7.4): -0.9317555
• Log P: 0.23281316
• 摩尔折射率: 104.5686 cm^3
• 极化性: 39.27693 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.31
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6