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

• ChemBase编号: 661521
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1cnc(nc1)NC)CCC2)CC1CC1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C19H27N5O2/c1-20-18-21-9-15(10-22-18)17(26)23-8-2-6-19(12-23)7-5-16(25)24(13-19)11-14-3-4-14/h9-10,14H,2-8,11-13H2,1H3,(H,20,21,22)
• InChIKey: QFUSZDPGXTYGLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-[2-(methylamino)pyrimidine-5-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-[2-(methylamino)pyrimidine-5-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-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): 0.32022572
• LogD (pH = 7.4): 0.3203189
• Log P: 0.3203201
• 摩尔折射率: 100.684 cm^3
• 极化性: 37.352665 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.83
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4