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

• ChemBase编号: 830756
• 分子式: C12H24N2O2
• 平均质量: 228.33116
• 单一同位素质量: 228.18377802
• SMILES: N1(C(=O)C(N)(C)C)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: O=C(C(N)(C)C)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C12H24N2O2/c1-8(2)12(16)7-14(6-9(12)3)10(15)11(4,5)13/h8-9,16H,6-7,13H2,1-5H3/t9-,12-/m1/s1
• InChIKey: CAPOZYVOKIQPES-BXKDBHETSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.951832
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3805625
• LogD (pH = 7.4): -0.85308295
• Log P: 0.3999594
• 摩尔折射率: 63.7353 cm^3
• 极化性: 25.45923 Å^3
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.46
• LOG S: -1.26
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 2