2-[(6-{3,9-diazaspiro[5.5]undecan-3-yl}pyrimidin-4-yl)amino]ethan-1-ol

• ChemBase编号: 530341
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c1(N2CCC3(CC2)CCNCC3)cc(ncn1)NCCO
• Canonical SMILES: OCCNc1ncnc(c1)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C15H25N5O/c21-10-7-17-13-11-14(19-12-18-13)20-8-3-15(4-9-20)1-5-16-6-2-15/h11-12,16,21H,1-10H2,(H,17,18,19)
• InChIKey: KOJBICBXQSFZFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-{3,9-diazaspiro[5.5]undecan-3-yl}pyrimidin-4-yl)amino]ethan-1-ol
• IUPAC传统名: 2-[(6-{3,9-diazaspiro[5.5]undecan-3-yl}pyrimidin-4-yl)amino]ethanol
• 别名: 2-{[6-(3,9-diazaspiro[5.5]undec-3-yl)pyrimidin-4-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.585683
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.2250056
• LogD (pH = 7.4): -2.487206
• Log P: 0.4268586
• 摩尔折射率: 86.6599 cm^3
• 极化性: 31.759724 Å^3
• 极化表面积: 73.31 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: 3
• Log P: 1.56
• LOG S: -1.65
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 4