1-(4-{[(1S,3R)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 389721
• 分子式: C19H30N2O3S
• 平均质量: 366.5181
• 单一同位素质量: 366.19771383
• SMILES: C12([C@@H](C[C@@H]1OCCN(C)C)O)CCN(Cc1cc(sc1)C(=O)C)CC2
• Canonical SMILES: CN(CCO[C@H]1C[C@H](C21CCN(CC2)Cc1csc(c1)C(=O)C)O)C
• InChI: InChI=1S/C19H30N2O3S/c1-14(22)16-10-15(13-25-16)12-21-6-4-19(5-7-21)17(23)11-18(19)24-9-8-20(2)3/h10,13,17-18,23H,4-9,11-12H2,1-3H3/t17-,18+/m1/s1
• InChIKey: JXYHGZXJTPHHBU-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(1S,3R)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(1S,3R)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-[4-({(1S*,3R*)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-7-azaspiro[3.5]non-7-yl}methyl)-2-thienyl]ethanone

理论计算性质

Provided by Chembridge

• LOG S: -0.59
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: -0.32

JChem

• 摩尔折射率: 101.6156 cm^3
• 极化性: 39.584595 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.481443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0266714
• LogD (pH = 7.4): -0.8160852
• Log P: 0.93080145