5-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-4-ethyl-1,3-thiazol-2-amine

• ChemBase编号: 528161
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)N(C)C)c2ccc(cc2)OC)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)OC)N(C)C)N
• InChI: InChI=1S/C19H26N4O2S/c1-5-15-17(26-19(20)21-15)18(24)23-10-14(16(11-23)22(2)3)12-6-8-13(25-4)9-7-12/h6-9,14,16H,5,10-11H2,1-4H3,(H2,20,21)/t14-,16+/m0/s1
• InChIKey: SMHIOIZKUHOGPS-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-4-ethyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-4-ethyl-1,3-thiazol-2-amine
• 别名: 5-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-4-ethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.8087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.70742977
• LogD (pH = 7.4): 1.0453659
• Log P: 2.1720033
• 摩尔折射率: 104.8747 cm^3
• 极化性: 39.657066 Å^3
• 极化表面积: 71.69 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: 0.9
• LOG S: -2.7
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 5