(1R,3S)-3-methoxy-7-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 751228
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(C(=O)N2CCC3([C@@H](C[C@@H]3OC)O)CC2)c(nc(nc1)N1CCCCC1)C
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1cnc(nc1C)N1CCCCC1)O
• InChI: InChI=1S/C20H30N4O3/c1-14-15(13-21-19(22-14)24-8-4-3-5-9-24)18(26)23-10-6-20(7-11-23)16(25)12-17(20)27-2/h13,16-17,25H,3-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: YDPHGLDOZVXWIC-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-methoxy-7-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-methoxy-7-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-methoxy-7-[(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)carbonyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.6818
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6424516
• LogD (pH = 7.4): 0.64326906
• Log P: 0.64327955
• 摩尔折射率: 104.4053 cm^3
• 极化性: 39.223457 Å^3
• 极化表面积: 78.79 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: 1
• Log P: 1.06
• LOG S: -2.84
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 3