3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-1-(4-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 345800
• 分子式: C15H28N2O2
• 平均质量: 268.39502
• 单一同位素质量: 268.21507815
• SMILES: N1(C(=O)CCN2C[C@@]([C@@H](C2)C)(O)C)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)CCN1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C15H28N2O2/c1-12-4-8-17(9-5-12)14(18)6-7-16-10-13(2)15(3,19)11-16/h12-13,19H,4-11H2,1-3H3/t13-,15+/m1/s1
• InChIKey: QIPCIWFZZHVANU-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
• 别名: (3R*,4R*)-3,4-dimethyl-1-[3-(4-methyl-1-piperidinyl)-3-oxopropyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.38938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6872
• LogD (pH = 7.4): -1.4114792
• Log P: 0.70096034
• 摩尔折射率: 76.9918 cm^3
• 极化性: 30.253265 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: 1.66
• LOG S: -2.58
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3