(1R,3S)-7-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)-3-ethoxy-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 604232
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N1CCC2([C@@H](C[C@@H]2OCC)O)CC1
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1cc(n(c1C)c1ccccc1)C)O
• InChI: InChI=1S/C23H30N2O3/c1-4-28-21-15-20(26)23(21)10-12-24(13-11-23)22(27)19-14-16(2)25(17(19)3)18-8-6-5-7-9-18/h5-9,14,20-21,26H,4,10-13,15H2,1-3H3/t20-,21+/m1/s1
• InChIKey: MQUCWYNSNAVMHZ-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-7-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-7-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)carbonyl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.681759
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.515673
• LogD (pH = 7.4): 2.515673
• Log P: 2.515673
• 摩尔折射率: 121.4333 cm^3
• 极化性: 42.93992 Å^3
• 极化表面积: 54.7 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: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.14
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 4