2-{3-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5-methyl-1H-pyrazol-1-yl}-N-methylacetamide

• ChemBase编号: 682055
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: c1(nn(c(c1)C)CC(=O)NC)C(=O)N1CCC2([C@@H](C[C@@H]2O)O)CC1
• Canonical SMILES: CNC(=O)Cn1nc(cc1C)C(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C16H24N4O4/c1-10-7-11(18-20(10)9-14(23)17-2)15(24)19-5-3-16(4-6-19)12(21)8-13(16)22/h7,12-13,21-22H,3-6,8-9H2,1-2H3,(H,17,23)/t12-,13+
• InChIKey: LAZVHNQSPYJQND-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5-methyl-1H-pyrazol-1-yl}-N-methylacetamide
• IUPAC传统名: 2-{3-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5-methylpyrazol-1-yl}-N-methylacetamide
• 别名: 2-(3-{[(1R*,3S*)-1,3-dihydroxy-7-azaspiro[3.5]non-7-yl]carbonyl}-5-methyl-1H-pyrazol-1-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.310837
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9369173
• LogD (pH = 7.4): -1.9369144
• Log P: -1.9369143
• 摩尔折射率: 98.3663 cm^3
• 极化性: 33.10576 Å^3
• 极化表面积: 107.69 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: 3
• Log P: -3.2
• LOG S: -0.23
• 极化表面积: 107.69 Å^2
• 可自由旋转的化学键: 3