1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 627857
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C17H27N3O2/c1-5-15-12(3)18-20(13(15)4)9-16(21)19-8-11(2)17(22,10-19)14-6-7-14/h11,14,22H,5-10H2,1-4H3/t11-,17+/m1/s1
• InChIKey: RBFDLRZFEJWWAV-DIFFPNOSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethanone
• 别名: (3R*,4R*)-3-cyclopropyl-1-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2480421
• LogD (pH = 7.4): 1.2501624
• Log P: 1.2501897
• 摩尔折射率: 97.1519 cm^3
• 极化性: 33.060184 Å^3
• 极化表面积: 58.36 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: 2.0
• LOG S: -3.13
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4