(3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-amine

• ChemBase编号: 492633
• 分子式: C16H28N4
• 平均质量: 276.42032
• 单一同位素质量: 276.23139692
• SMILES: [C@H]1([C@H](CN(C1)Cc1n(ccn1)CCC)N(C)C)C1CC1
• Canonical SMILES: CCCn1ccnc1CN1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C16H28N4/c1-4-8-20-9-7-17-16(20)12-19-10-14(13-5-6-13)15(11-19)18(2)3/h7,9,13-15H,4-6,8,10-12H2,1-3H3/t14-,15+/m1/s1
• InChIKey: IITBYISLBPOZJH-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[(1-propylimidazol-2-yl)methyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-N,N-dimethyl-1-[(1-propyl-1H-imidazol-2-yl)methyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.284599
• LogD (pH = 7.4): -0.6386832
• Log P: 1.6863773
• 摩尔折射率: 83.4013 cm^3
• 极化性: 32.60502 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -1.8
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6