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

• ChemBase编号: 513795
• 分子式: C14H26N2O3
• 平均质量: 270.36784
• 单一同位素质量: 270.1943427
• SMILES: N1(C(=O)CN(CCOC)C)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: COCCN(CC(=O)N1C[C@H]([C@](C1)(O)C1CC1)C)C
• InChI: InChI=1S/C14H26N2O3/c1-11-8-16(10-14(11,18)12-4-5-12)13(17)9-15(2)6-7-19-3/h11-12,18H,4-10H2,1-3H3/t11-,14+/m1/s1
• InChIKey: RWQIDHWFJKZSLU-RISCZKNCSA-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-[(2-methoxyethyl)(methyl)amino]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-[(2-methoxyethyl)(methyl)amino]ethanone
• 别名: (3R*,4R*)-3-cyclopropyl-1-[N-(2-methoxyethyl)-N-methylglycyl]-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0082285
• LogD (pH = 7.4): -0.5129603
• Log P: -0.29664382
• 摩尔折射率: 73.8387 cm^3
• 极化性: 29.121098 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.02
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6