(1S,3R)-N1-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-1,2,N2,N3,3-pentamethylcyclopentane-1,3-dicarboxamide

• ChemBase编号: 498623
• 分子式: C18H30N4O2S
• 平均质量: 366.5214
• 单一同位素质量: 366.20894722
• SMILES: c1(nc(cs1)CNC(=O)[C@@]1(C([C@H](C(=O)N(C)C)CC1)(C)C)C)N(C)C
• Canonical SMILES: CN(C(=O)[C@@H]1CC[C@](C1(C)C)(C)C(=O)NCc1csc(n1)N(C)C)C
• InChI: InChI=1S/C18H30N4O2S/c1-17(2)13(14(23)21(4)5)8-9-18(17,3)15(24)19-10-12-11-25-16(20-12)22(6)7/h11,13H,8-10H2,1-7H3,(H,19,24)/t13-,18+/m0/s1
• InChIKey: FOCMIHFSAXHYSU-SCLBCKFNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N1-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-1,2,N2,N3,3-pentamethylcyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1S,3R)-N1-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-1,2,N2,N3,3-pentamethylcyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~1~-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-N~3~,N~3~,1,2,2-pentamethyl-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.123026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1251721
• LogD (pH = 7.4): 2.1255822
• Log P: 2.1255875
• 摩尔折射率: 100.5447 cm^3
• 极化性: 38.57574 Å^3
• 极化表面积: 65.54 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: 0.36
• LOG S: -2.18
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5