(1R,3S)-3-methoxy-7-[5-(methoxymethyl)thiophene-2-carbonyl]-3-methyl-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 627790
• 分子式: C17H25NO4S
• 平均质量: 339.4497
• 单一同位素质量: 339.15042929
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)c1sc(cc1)COC)CC2
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCC2(CC1)[C@H](O)C[C@]2(C)OC
• InChI: InChI=1S/C17H25NO4S/c1-16(22-3)10-14(19)17(16)6-8-18(9-7-17)15(20)13-5-4-12(23-13)11-21-2/h4-5,14,19H,6-11H2,1-3H3/t14-,16+/m1/s1
• InChIKey: SAPIPSDBDJSDRC-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-methoxy-7-[5-(methoxymethyl)thiophene-2-carbonyl]-3-methyl-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-methoxy-7-[5-(methoxymethyl)thiophene-2-carbonyl]-3-methyl-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-methoxy-7-{[5-(methoxymethyl)-2-thienyl]carbonyl}-3-methyl-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Log P: 0.9998979
• 摩尔折射率: 89.5122 cm^3
• 极化性: 34.53547 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.664699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9998979
• LogD (pH = 7.4): 0.9998979

Provided by Chembridge

• Log P: 0.81
• LOG S: -2.37
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1