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

• ChemBase编号: 394235
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1cnc(nc1)NC)CCC2)C1CCCC1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C20H29N5O2/c1-21-19-22-11-15(12-23-19)18(27)24-10-4-8-20(13-24)9-7-17(26)25(14-20)16-5-2-3-6-16/h11-12,16H,2-10,13-14H2,1H3,(H,21,22,23)
• InChIKey: PWWLVCROGWPGJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-8-[2-(methylamino)pyrimidine-5-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-8-[2-(methylamino)pyrimidine-5-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89435005
• LogD (pH = 7.4): 0.8944435
• Log P: 0.8944447
• 摩尔折射率: 105.1552 cm^3
• 极化性: 39.18777 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.44
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3