(1R,3S)-3-ethoxy-7-(2-methyl-4-phenylpyridine-3-carbonyl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 684973
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: c1(C(=O)N2CCC3([C@@H](C[C@@H]3OCC)O)CC2)c(c2ccccc2)ccnc1C
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1c(C)nccc1c1ccccc1)O
• InChI: InChI=1S/C23H28N2O3/c1-3-28-20-15-19(26)23(20)10-13-25(14-11-23)22(27)21-16(2)24-12-9-18(21)17-7-5-4-6-8-17/h4-9,12,19-20,26H,3,10-11,13-15H2,1-2H3/t19-,20+/m1/s1
• InChIKey: RHAISSUKFOUSNG-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-ethoxy-7-(2-methyl-4-phenylpyridine-3-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-ethoxy-7-(2-methyl-4-phenylpyridine-3-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-ethoxy-7-[(2-methyl-4-phenylpyridin-3-yl)carbonyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.681759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6101363
• LogD (pH = 7.4): 1.7144337
• Log P: 1.7159548
• 摩尔折射率: 108.9523 cm^3
• 极化性: 43.251534 Å^3
• 极化表面积: 62.66 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: 1
• Log P: 1.6
• LOG S: -3.34
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4