1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-{methyl[(4-methylphenyl)methyl]amino}ethan-1-one

• ChemBase编号: 842826
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C12([C@@H](C[C@@H]1O)O)CCN(C(=O)CN(Cc1ccc(cc1)C)C)CC2
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)C(=O)CN(Cc1ccc(cc1)C)C)O
• InChI: InChI=1S/C19H28N2O3/c1-14-3-5-15(6-4-14)12-20(2)13-18(24)21-9-7-19(8-10-21)16(22)11-17(19)23/h3-6,16-17,22-23H,7-13H2,1-2H3/t16-,17+
• InChIKey: PAFWXBCBTIIGBF-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-{methyl[(4-methylphenyl)methyl]amino}ethan-1-one
• IUPAC传统名: 1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-{methyl[(4-methylphenyl)methyl]amino}ethanone
• 别名: (1R*,3S*)-7-[N-methyl-N-(4-methylbenzyl)glycyl]-7-azaspiro[3.5]nonane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.381698
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4807895
• LogD (pH = 7.4): 0.12082224
• Log P: 0.43031576
• 摩尔折射率: 94.294 cm^3
• 极化性: 36.70552 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 1.54
• LOG S: -2.94
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4