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

• ChemBase编号: 818729
• 分子式: C14H28N2O3
• 平均质量: 272.38372
• 单一同位素质量: 272.20999277
• SMILES: N1(C(=O)CN(CCOC)C)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: COCCN(CC(=O)N1C[C@H]([C@](C1)(O)C(C)C)C)C
• InChI: InChI=1S/C14H28N2O3/c1-11(2)14(18)10-16(8-12(14)3)13(17)9-15(4)6-7-19-5/h11-12,18H,6-10H2,1-5H3/t12-,14-/m1/s1
• InChIKey: HDMKHFCPPKXZNV-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]-2-[(2-methoxyethyl)(methyl)amino]ethanone
• 别名: (3R*,4R*)-3-isopropyl-1-[N-(2-methoxyethyl)-N-methylglycyl]-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.95186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5445026
• LogD (pH = 7.4): -0.04923441
• Log P: 0.16708209
• 摩尔折射率: 75.6409 cm^3
• 极化性: 29.842752 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: -0.03
• LOG S: -2.47
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6