(3S,4R)-1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 626368
• 分子式: C16H28N4OS
• 平均质量: 324.48472
• 单一同位素质量: 324.19838254
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1csc(n1)CN(C)C
• InChI: InChI=1S/C16H28N4OS/c1-6-7-12-8-20(9-14(12)19(4)5)16(21)13-11-22-15(17-13)10-18(2)3/h11-12,14H,6-10H2,1-5H3/t12-,14-/m1/s1
• InChIKey: JZQGPRCUCPIUQK-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}carbonyl)-N,N-dimethyl-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.33982
• LogD (pH = 7.4): -0.019087227
• Log P: 1.6657518
• 摩尔折射率: 91.84 cm^3
• 极化性: 35.3774 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.0
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6