2-(2-methoxyethyl)-8-[2-(methylamino)pyrimidine-5-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 322663
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: N1(C(=O)c2cnc(nc2)NC)CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)c2cnc(nc2)NC)CCC1=O
• InChI: InChI=1S/C18H27N5O3/c1-19-17-20-10-14(11-21-17)16(25)23-7-3-5-18(13-23)6-4-15(24)22(12-18)8-9-26-2/h10-11H,3-9,12-13H2,1-2H3,(H,19,20,21)
• InChIKey: ZLZGYAOIMSTDKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-8-[2-(methylamino)pyrimidine-5-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-8-[2-(methylamino)pyrimidine-5-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-8-{[2-(methylamino)-5-pyrimidinyl]carbonyl}-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.818554
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5073268
• LogD (pH = 7.4): -0.50723386
• Log P: -0.50723267
• 摩尔折射率: 99.7855 cm^3
• 极化性: 36.9606 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.23
• LOG S: -2.1
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5