(3R,4S)-4-cyclopropyl-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 575435
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: [C@H]1([C@H](CN(Cc2n(cnc2)CCOC)C1)N(C)C)C1CC1
• Canonical SMILES: COCCn1cncc1CN1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C16H28N4O/c1-18(2)16-11-19(10-15(16)13-4-5-13)9-14-8-17-12-20(14)6-7-21-3/h8,12-13,15-16H,4-7,9-11H2,1-3H3/t15-,16+/m1/s1
• InChIKey: RPFBGTZFYPRNJA-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3276234
• LogD (pH = 7.4): -1.7638272
• Log P: 0.60690606
• 摩尔折射率: 85.7227 cm^3
• 极化性: 33.285717 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.31
• LOG S: -0.06
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7