(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}pyrrolidin-3-amine

• ChemBase编号: 664591
• 分子式: C21H30N4S
• 平均质量: 370.5547
• 单一同位素质量: 370.21911798
• SMILES: c1(ncc(s1)CN1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)N1CCCC1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C21H30N4S/c1-16-6-8-17(9-7-16)19-14-24(15-20(19)23(2)3)13-18-12-22-21(26-18)25-10-4-5-11-25/h6-9,12,19-20H,4-5,10-11,13-15H2,1-3H3/t19-,20+/m0/s1
• InChIKey: LWMCNHRNAFRYLU-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43768704
• LogD (pH = 7.4): 1.9345487
• Log P: 3.9973614
• 摩尔折射率: 111.1744 cm^3
• 极化性: 42.370396 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.56
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5