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

• ChemBase编号: 655254
• 分子式: C16H30N4
• 平均质量: 278.4362
• 单一同位素质量: 278.24704698
• SMILES: c1(n(ccn1)CCC)CN1C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CCCn1ccnc1CN1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C16H30N4/c1-6-8-20-9-7-17-16(20)12-19-10-14(13(2)3)15(11-19)18(4)5/h7,9,13-15H,6,8,10-12H2,1-5H3/t14-,15+/m0/s1
• InChIKey: BNKHPBDRVLLQKK-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-(propan-2-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-isopropyl-N,N-dimethyl-1-[(1-propylimidazol-2-yl)methyl]pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-isopropyl-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): -1.8220539
• LogD (pH = 7.4): -0.1775455
• Log P: 2.150103
• 摩尔折射率: 85.2035 cm^3
• 极化性: 33.34014 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: 2.37
• LOG S: -2.25
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6