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

• ChemBase编号: 741877
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: C(=O)(c1c(nccc1)SC)N1CCC2([C@@H](C[C@@H]2OCCN(C)C)O)CC1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2OCCN(C)C
• InChI: InChI=1S/C19H29N3O3S/c1-21(2)11-12-25-16-13-15(23)19(16)6-9-22(10-7-19)18(24)14-5-4-8-20-17(14)26-3/h4-5,8,15-16,23H,6-7,9-13H2,1-3H3/t15-,16+/m1/s1
• InChIKey: HXBLMZRBUYARPS-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-[2-(methylsulfanyl)pyridine-3-carbonyl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-[2-(methylsulfanyl)pyridine-3-carbonyl]-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-[2-(dimethylamino)ethoxy]-7-{[2-(methylthio)pyridin-3-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): -2.3074205
• LogD (pH = 7.4): -0.6571066
• Log P: 0.8218705
• 摩尔折射率: 105.5675 cm^3
• 极化性: 40.661255 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.89
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6