(3R,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 402278
• 分子式: C14H25N3S
• 平均质量: 267.4334
• 单一同位素质量: 267.17691882
• SMILES: c1(sc(nc1CC)C)CN1C[C@@H]([C@H](C1)N)C(C)C
• Canonical SMILES: CCc1nc(sc1CN1C[C@@H]([C@H](C1)N)C(C)C)C
• InChI: InChI=1S/C14H25N3S/c1-5-13-14(18-10(4)16-13)8-17-6-11(9(2)3)12(15)7-17/h9,11-12H,5-8,15H2,1-4H3/t11-,12+/m1/s1
• InChIKey: MWXNHEHGHHWGMI-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-isopropylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-isopropyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.562784
• LogD (pH = 7.4): -0.4390536
• Log P: 2.022975
• 摩尔折射率: 77.3347 cm^3
• 极化性: 30.515175 Å^3
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.08
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 4