(3R)-3-cyclopropyl-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 862200
• 分子式: C16H23NO3S
• 平均质量: 309.42372
• 单一同位素质量: 309.1398646
• SMILES: N1(C(=O)c2sc(cc2)COC)C[C@](C(C1)(C)C)(C1CC1)O
• Canonical SMILES: COCc1ccc(s1)C(=O)N1C[C@@](C(C1)(C)C)(O)C1CC1
• InChI: InChI=1S/C16H23NO3S/c1-15(2)9-17(10-16(15,19)11-4-5-11)14(18)13-7-6-12(21-13)8-20-3/h6-7,11,19H,4-5,8-10H2,1-3H3/t16-/m1/s1
• InChIKey: FEPUYLWOCOUKFH-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-cyclopropyl-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R)-3-cyclopropyl-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4,4-dimethylpyrrolidin-3-ol
• 别名: (3R)-3-cyclopropyl-1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-4,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.775194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1264567
• LogD (pH = 7.4): 2.1264565
• Log P: 2.1264567
• 摩尔折射率: 82.6207 cm^3
• 极化性: 31.976643 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.57
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4