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

• ChemBase编号: 771156
• 分子式: C15H26N2O2
• 平均质量: 266.37914
• 单一同位素质量: 266.19942808
• SMILES: [C@@]1(C2CC2)([C@@H](CN(C1)CC(=O)N1CCCCC1)C)O
• Canonical SMILES: O=C(N1CCCCC1)CN1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C15H26N2O2/c1-12-9-16(11-15(12,19)13-5-6-13)10-14(18)17-7-3-2-4-8-17/h12-13,19H,2-11H2,1H3/t12-,15+/m1/s1
• InChIKey: UOCSYCFFLMBKTJ-DOMZBBRYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.953372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.234486
• LogD (pH = 7.4): -0.47575682
• Log P: 0.6006978
• 摩尔折射率: 74.9372 cm^3
• 极化性: 29.527212 Å^3
• 极化表面积: 43.78 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: 1.53
• LOG S: -2.45
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3