(3S,4R)-N,N-dimethyl-1-(4-methyl-1H-imidazole-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 749673
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: N1(C(=O)c2nc(c[nH]2)C)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C14H24N4O/c1-9(2)11-7-18(8-12(11)17(4)5)14(19)13-15-6-10(3)16-13/h6,9,11-12H,7-8H2,1-5H3,(H,15,16)/t11-,12+/m0/s1
• InChIKey: TZMPIXOXQFETMX-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-(4-methyl-1H-imidazole-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-isopropyl-N,N-dimethyl-1-(4-methyl-1H-imidazole-2-carbonyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-[(4-methyl-1H-imidazol-2-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 11.243456
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3959122
• LogD (pH = 7.4): -0.83372635
• Log P: 0.839441
• 摩尔折射率: 76.105 cm^3
• 极化性: 29.125166 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 0.57
• LOG S: -1.61
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3