(3R,4S)-4-cyclopropyl-1-(furan-2-ylmethyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 346818
• 分子式: C14H22N2O
• 平均质量: 234.33728
• 单一同位素质量: 234.17321333
• SMILES: [C@H]1([C@H](CN(C1)Cc1occc1)N(C)C)C1CC1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1C1CC1)Cc1ccco1)C
• InChI: InChI=1S/C14H22N2O/c1-15(2)14-10-16(8-12-4-3-7-17-12)9-13(14)11-5-6-11/h3-4,7,11,13-14H,5-6,8-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: XLJXEEQGKPBPGT-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(furan-2-ylmethyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(furan-2-ylmethyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-(2-furylmethyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.1069195
• LogD (pH = 7.4): -0.7531062
• Log P: 1.688921
• 摩尔折射率: 69.3411 cm^3
• 极化性: 27.203812 Å^3
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.48
• LOG S: -1.17
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 4