4-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-N-methyl-1,3-thiazol-2-amine

• ChemBase编号: 700951
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(nc(sc1)NC)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: CNc1scc(n1)C(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)OC)N(C)C
• InChI: InChI=1S/C18H24N4O2S/c1-19-18-20-15(11-25-18)17(23)22-9-14(16(10-22)21(2)3)12-5-7-13(24-4)8-6-12/h5-8,11,14,16H,9-10H2,1-4H3,(H,19,20)/t14-,16+/m0/s1
• InChIKey: FIYKXVOXUKFCBK-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.207962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9822078
• LogD (pH = 7.4): 0.7686173
• Log P: 1.8952122
• 摩尔折射率: 100.9936 cm^3
• 极化性: 37.898106 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.23
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5