1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-[cyclopentyl(methyl)amino]ethan-1-one

• ChemBase编号: 340713
• 分子式: C17H30N2O2
• 平均质量: 294.4323
• 单一同位素质量: 294.23072821
• SMILES: N1(C(=O)CN(C2CCCC2)C)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: CN(C1CCCC1)CC(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C17H30N2O2/c1-13-10-19(12-17(13,21)14-6-5-7-14)16(20)11-18(2)15-8-3-4-9-15/h13-15,21H,3-12H2,1-2H3/t13-,17+/m1/s1
• InChIKey: WHVXNLQXDLFQMW-DYVFJYSZSA-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-[cyclopentyl(methyl)amino]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-[cyclopentyl(methyl)amino]ethanone
• 别名: (3R*,4R*)-3-cyclobutyl-1-(N-cyclopentyl-N-methylglycyl)-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2999513
• LogD (pH = 7.4): 0.4562987
• Log P: 1.5496023
• 摩尔折射率: 83.8094 cm^3
• 极化性: 33.207626 Å^3
• 极化表面积: 43.78 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: 2.04
• LOG S: -3.09
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4