1-[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-2-hydroxyethan-1-one

• ChemBase编号: 722401
• 分子式: C11H22N2O2
• 平均质量: 214.30458
• 单一同位素质量: 214.16812795
• SMILES: N1(C[C@@H]([C@H](C1)N(C)C)C(C)C)C(=O)CO
• Canonical SMILES: OCC(=O)N1C[C@@H]([C@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C11H22N2O2/c1-8(2)9-5-13(11(15)7-14)6-10(9)12(3)4/h8-10,14H,5-7H2,1-4H3/t9-,10+/m1/s1
• InChIKey: YTXVOFUDAPPWEO-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-2-hydroxyethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]-2-hydroxyethanone
• 别名: 2-[(3R*,4S*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.632306
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4562135
• LogD (pH = 7.4): -1.8960053
• Log P: -0.22242653
• 摩尔折射率: 60.1132 cm^3
• 极化性: 23.620394 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: -0.05
• LOG S: -2.03
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3