(1R,3S)-3-[2-(dimethylamino)ethoxy]-7-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 682636
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C12([C@@H](C[C@@H]1OCCN(C)C)O)CCN(Cc1oc(c3n[nH]cc3)cc1)CC2
• Canonical SMILES: CN(CCO[C@H]1C[C@H](C21CCN(CC2)Cc1ccc(o1)c1n[nH]cc1)O)C
• InChI: InChI=1S/C20H30N4O3/c1-23(2)11-12-26-19-13-18(25)20(19)6-9-24(10-7-20)14-15-3-4-17(27-15)16-5-8-21-22-16/h3-5,8,18-19,25H,6-7,9-14H2,1-2H3,(H,21,22)/t18-,19+/m1/s1
• InChIKey: HRFARELERBKKMR-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-[2-(dimethylamino)ethoxy]-7-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 13.192985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.2668543
• LogD (pH = 7.4): -1.8748709
• Log P: 0.77778006
• 摩尔折射率: 105.0429 cm^3
• 极化性: 41.80741 Å^3
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.03
• LOG S: -0.9
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 7