(1R,3S)-7-(5-hydroxy-1,2-dimethyl-1H-indole-3-carbonyl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 557124
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1CCC2([C@@H](C[C@@H]2OC)O)CC1
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1c(C)n(c2c1cc(O)cc2)C)O
• InChI: InChI=1S/C20H26N2O4/c1-12-18(14-10-13(23)4-5-15(14)21(12)2)19(25)22-8-6-20(7-9-22)16(24)11-17(20)26-3/h4-5,10,16-17,23-24H,6-9,11H2,1-3H3/t16-,17+/m1/s1
• InChIKey: RDTMESHGJKFMDB-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-(5-hydroxy-1,2-dimethyl-1H-indole-3-carbonyl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-7-(5-hydroxy-1,2-dimethylindole-3-carbonyl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• 别名: 3-{[(1R*,3S*)-1-hydroxy-3-methoxy-7-azaspiro[3.5]non-7-yl]carbonyl}-1,2-dimethyl-1H-indol-5-ol

理论计算性质

JChem

• Acid pKa: 9.4996
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0166144
• LogD (pH = 7.4): 1.0132402
• Log P: 1.0166578
• 摩尔折射率: 99.7467 cm^3
• 极化性: 38.92594 Å^3
• 极化表面积: 74.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.25
• LOG S: -2.76
• 极化表面积: 74.93 Å^2
• 可自由旋转的化学键: 2