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

• ChemBase编号: 822473
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CCC2([C@@H](C[C@@H]2OC)O)CC1
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1[nH]c2c(c1C)cc(cc2)C)O
• InChI: InChI=1S/C20H26N2O3/c1-12-4-5-15-14(10-12)13(2)18(21-15)19(24)22-8-6-20(7-9-22)16(23)11-17(20)25-3/h4-5,10,16-17,21,23H,6-9,11H2,1-3H3/t16-,17+/m1/s1
• InChIKey: MWRDJOUCFCIQIX-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.700765
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8438295
• LogD (pH = 7.4): 1.8438294
• Log P: 1.8438296
• 摩尔折射率: 97.6793 cm^3
• 极化性: 38.323734 Å^3
• 极化表面积: 65.56 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: 3
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.28
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 2