(1R,3S)-7-(3-chlorothiophene-2-carbonyl)-3-[2-(dimethylamino)ethoxy]-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 534427
• 分子式: C17H25ClN2O3S
• 平均质量: 372.91
• 单一同位素质量: 372.12744135
• SMILES: c1(C(=O)N2CCC3([C@@H](C[C@@H]3OCCN(C)C)O)CC2)c(ccs1)Cl
• Canonical SMILES: CN(CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1sccc1Cl)O)C
• InChI: InChI=1S/C17H25ClN2O3S/c1-19(2)8-9-23-14-11-13(21)17(14)4-6-20(7-5-17)16(22)15-12(18)3-10-24-15/h3,10,13-14,21H,4-9,11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: WQAVXQIXKHWIAW-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-(3-chlorothiophene-2-carbonyl)-3-[2-(dimethylamino)ethoxy]-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-7-(3-chlorothiophene-2-carbonyl)-3-[2-(dimethylamino)ethoxy]-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-7-[(3-chloro-2-thienyl)carbonyl]-3-[2-(dimethylamino)ethoxy]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.681756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7952207
• LogD (pH = 7.4): -0.14517929
• Log P: 1.3337942
• 摩尔折射率: 96.3467 cm^3
• 极化性: 37.282944 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.78
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5