1,9-dimethyl-4-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 672082
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C20H25N5O3/c1-22-10-8-20(7-6-17(22)26)14-24(12-11-23(20)2)18(27)15-13-21-16-5-3-4-9-25(16)19(15)28/h3-5,9,13H,6-8,10-12,14H2,1-2H3
• InChIKey: KDOHAXHSHBLZHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-{4-oxopyrido[1,2-a]pyrimidine-3-carbonyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.185961
• LogD (pH = 7.4): -1.4466999
• Log P: -0.8711242
• 摩尔折射率: 106.2799 cm^3
• 极化性: 39.838345 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.45
• LOG S: -2.92
• 极化表面积: 78.23 Å^2
• 可自由旋转的化学键: 1