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

• ChemBase编号: 481774
• 分子式: C15H25NO2
• 平均质量: 251.3645
• 单一同位素质量: 251.18852905
• SMILES: N1(C(=O)CC2CCCC2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)CC1CCCC1
• InChI: InChI=1S/C15H25NO2/c1-11-9-16(10-15(11,18)13-6-7-13)14(17)8-12-4-2-3-5-12/h11-13,18H,2-10H2,1H3/t11-,15+/m1/s1
• InChIKey: GYDPJGZMWRUCLO-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-(cyclopentylacetyl)-3-cyclopropyl-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934442
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.716367
• LogD (pH = 7.4): 1.7163681
• Log P: 1.7163682
• 摩尔折射率: 70.5425 cm^3
• 极化性: 27.999025 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.76
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3