2-(cyclopropylmethyl)-8-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 507914
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(=O)CCC2(C1)CN(c1cc(ncn1)NCCO)CCC2)CC1CC1
• Canonical SMILES: OCCNc1ncnc(c1)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C19H29N5O2/c25-9-7-20-16-10-17(22-14-21-16)23-8-1-5-19(12-23)6-4-18(26)24(13-19)11-15-2-3-15/h10,14-15,25H,1-9,11-13H2,(H,20,21,22)
• InChIKey: NOUJMCUFQRTSGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-{6-[(2-hydroxyethyl)amino]-4-pyrimidinyl}-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.58568
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.46677303
• LogD (pH = 7.4): 0.7956693
• Log P: 0.95039856
• 摩尔折射率: 103.2141 cm^3
• 极化性: 38.098965 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.52
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6