5-[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]-N-ethyl-4-methyl-1,3-thiazol-2-amine

• ChemBase编号: 697455
• 分子式: C16H28N4OS
• 平均质量: 324.48472
• 单一同位素质量: 324.19838254
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)N(C)C)C(C)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1sc(c(n1)C)C(=O)N1C[C@@H]([C@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C16H28N4OS/c1-7-17-16-18-11(4)14(22-16)15(21)20-8-12(10(2)3)13(9-20)19(5)6/h10,12-13H,7-9H2,1-6H3,(H,17,18)/t12-,13+/m1/s1
• InChIKey: LEVVKURJYKJRFF-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.341262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3483227
• LogD (pH = 7.4): 0.2122972
• Log P: 1.8854344
• 摩尔折射率: 93.0812 cm^3
• 极化性: 34.910656 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 0.8
• LOG S: -2.25
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5