(1R,3S)-7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 427280
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: n1c(cc(nc1N)N1CCC2([C@@H](C[C@@H]2OC)O)CC1)N1CCN(CC1)C
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)c1cc(nc(n1)N)N1CCN(CC1)C)O
• InChI: InChI=1S/C18H30N6O2/c1-22-7-9-24(10-8-22)16-12-15(20-17(19)21-16)23-5-3-18(4-6-23)13(25)11-14(18)26-2/h12-14,25H,3-11H2,1-2H3,(H2,19,20,21)/t13-,14+/m1/s1
• InChIKey: MYMDRWNGOQEVSZ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.679843
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.2159083
• LogD (pH = 7.4): 0.3216214
• Log P: 0.67870337
• 摩尔折射率: 104.6061 cm^3
• 极化性: 38.409683 Å^3
• 极化表面积: 90.98 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: 5
• 质子供体: 2
• Log P: 0.36
• LOG S: -1.14
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3