(1R,3S)-3-(2-hydroxyethoxy)-7-(3-methyl-1-benzothiophene-2-carbonyl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 454336
• 分子式: C20H25NO4S
• 平均质量: 375.4818
• 单一同位素质量: 375.15042929
• SMILES: c1(sc2c(c1C)cccc2)C(=O)N1CCC2([C@@H](C[C@@H]2OCCO)O)CC1
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1sc2c(c1C)cccc2)O
• InChI: InChI=1S/C20H25NO4S/c1-13-14-4-2-3-5-15(14)26-18(13)19(24)21-8-6-20(7-9-21)16(23)12-17(20)25-11-10-22/h2-5,16-17,22-23H,6-12H2,1H3/t16-,17+/m1/s1
• InChIKey: WWFHHNRIMJMBPU-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-(2-hydroxyethoxy)-7-(3-methyl-1-benzothiophene-2-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-(2-hydroxyethoxy)-7-(3-methyl-1-benzothiophene-2-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-(2-hydroxyethoxy)-7-[(3-methyl-1-benzothien-2-yl)carbonyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.546913
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6300073
• LogD (pH = 7.4): 1.6300073
• Log P: 1.6300073
• 摩尔折射率: 101.0906 cm^3
• 极化性: 39.999397 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.68
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4