1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(4,6-dimethyl-1-benzofuran-3-yl)ethan-1-one

• ChemBase编号: 540013
• 分子式: C21H27NO3
• 平均质量: 341.44398
• 单一同位素质量: 341.19909373
• SMILES: N1(C(=O)Cc2c3c(oc2)cc(cc3C)C)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: Cc1cc(C)c2c(c1)occ2CC(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C21H27NO3/c1-13-7-14(2)20-16(11-25-18(20)8-13)9-19(23)22-10-15(3)21(24,12-22)17-5-4-6-17/h7-8,11,15,17,24H,4-6,9-10,12H2,1-3H3/t15-,21+/m1/s1
• InChIKey: NFHAYHLBLIDTAL-VFNWGFHPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(4,6-dimethyl-1-benzofuran-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(4,6-dimethyl-1-benzofuran-3-yl)ethanone
• 别名: (3R*,4R*)-3-cyclobutyl-1-[(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-4-methylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.934457
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3237078
• LogD (pH = 7.4): 3.3237078
• Log P: 3.3237078
• 摩尔折射率: 97.6126 cm^3
• 极化性: 38.857193 Å^3
• 极化表面积: 53.68 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: 3
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.8
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 3