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

• ChemBase编号: 567774
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: N1(C(=O)c2cnc(nc2)NC)CC2(CN(C(=O)CC2)CCN(C)C)CCC1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C19H30N6O2/c1-20-18-21-11-15(12-22-18)17(27)25-8-4-6-19(14-25)7-5-16(26)24(13-19)10-9-23(2)3/h11-12H,4-10,13-14H2,1-3H3,(H,20,21,22)
• InChIKey: LDKFUILTSWLPKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-[2-(methylamino)pyrimidine-5-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-[2-(methylamino)pyrimidine-5-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-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): -3.2963834
• LogD (pH = 7.4): -1.5409768
• Log P: -0.44161263
• 摩尔折射率: 106.7611 cm^3
• 极化性: 39.601517 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: -1.08
• LOG S: -2.32
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5