(3R,4R)-3-cyclopropyl-1-(4-methanesulfonylbenzoyl)-4-methylpyrrolidin-3-ol

• ChemBase编号: 777244
• 分子式: C16H21NO4S
• 平均质量: 323.40724
• 单一同位素质量: 323.11912916
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)C)cc2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)C(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H21NO4S/c1-11-9-17(10-16(11,19)13-5-6-13)15(18)12-3-7-14(8-4-12)22(2,20)21/h3-4,7-8,11,13,19H,5-6,9-10H2,1-2H3/t11-,16+/m1/s1
• InChIKey: QDNOJPTUXIOSDP-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-1-(4-methanesulfonylbenzoyl)-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-1-(4-methanesulfonylbenzoyl)-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[4-(methylsulfonyl)benzoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.933806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55331606
• LogD (pH = 7.4): 0.55331606
• Log P: 0.5533162
• 摩尔折射率: 84.0403 cm^3
• 极化性: 33.07333 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.56
• LOG S: -1.08
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 3