(3R,4S)-4-cyclopropyl-N,N-dimethyl-1-(oxan-4-yl)pyrrolidin-3-amine

• ChemBase编号: 424867
• 分子式: C14H26N2O
• 平均质量: 238.36904
• 单一同位素质量: 238.20451346
• SMILES: N1(C[C@@H]([C@H](C1)N(C)C)C1CC1)C1CCOCC1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1C1CC1)C1CCOCC1)C
• InChI: InChI=1S/C14H26N2O/c1-15(2)14-10-16(9-13(14)11-3-4-11)12-5-7-17-8-6-12/h11-14H,3-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: ODDQERMOQVWPEG-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-(oxan-4-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-(oxan-4-yl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-N,N-dimethyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.36177
• LogD (pH = 7.4): -2.3049202
• Log P: 0.8653874
• 摩尔折射率: 70.8131 cm^3
• 极化性: 28.078594 Å^3
• 极化表面积: 15.71 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: 0
• Log P: 2.98
• LOG S: -2.48
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3