2-[2-(dimethylamino)ethyl]-9-[2-(methylamino)pyrimidine-5-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 530556
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cnc(nc1)NC)CC2)CCN(C)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C19H30N6O2/c1-20-18-21-12-15(13-22-18)17(27)24-8-6-19(7-9-24)5-4-16(26)25(14-19)11-10-23(2)3/h12-13H,4-11,14H2,1-3H3,(H,20,21,22)
• InChIKey: FPJHKTCPHPWWMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-[2-(methylamino)pyrimidine-5-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-[2-(methylamino)pyrimidine-5-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-{[2-(methylamino)pyrimidin-5-yl]carbonyl}-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.819019
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.452291
• LogD (pH = 7.4): -1.6968845
• Log P: -0.5975201
• 摩尔折射率: 106.9151 cm^3
• 极化性: 39.60152 Å^3
• 极化表面积: 81.67 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: -1.21
• LOG S: -2.21
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5