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

• ChemBase编号: 838175
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1CCC2([C@@H](C[C@@H]2OC)O)CC1
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1ccc(n1C)c1ccccc1)O
• InChI: InChI=1S/C21H26N2O3/c1-22-16(15-6-4-3-5-7-15)8-9-17(22)20(25)23-12-10-21(11-13-23)18(24)14-19(21)26-2/h3-9,18-19,24H,10-14H2,1-2H3/t18-,19+/m1/s1
• InChIKey: SJRRABHSJXWEJJ-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5890114
• LogD (pH = 7.4): 1.5890114
• Log P: 1.5890115
• 摩尔折射率: 101.1796 cm^3
• 极化性: 40.00027 Å^3
• 极化表面积: 54.7 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: 3
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.42
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 3