(1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(4-methyl-1,3-thiazole-5-carbonyl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 404448
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: c1(C(=O)N2CCC3([C@@H](C[C@@H]3OCCN(C)C)O)CC2)c(ncs1)C
• Canonical SMILES: CN(CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1scnc1C)O)C
• InChI: InChI=1S/C17H27N3O3S/c1-12-15(24-11-18-12)16(22)20-6-4-17(5-7-20)13(21)10-14(17)23-9-8-19(2)3/h11,13-14,21H,4-10H2,1-3H3/t13-,14+/m1/s1
• InChIKey: YHTBGFRVJAZVDM-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(4-methyl-1,3-thiazole-5-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(4-methyl-1,3-thiazole-5-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-[2-(dimethylamino)ethoxy]-7-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.681756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3895586
• LogD (pH = 7.4): -1.7395031
• Log P: -0.2605294
• 摩尔折射率: 94.236 cm^3
• 极化性: 36.249096 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: -1.79
• LOG S: -1.56
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5