(1S,3R)-N1,1,2,N2,N3,3-hexamethyl-N1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]cyclopentane-1,3-dicarboxamide

• ChemBase编号: 514883
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: [C@@]1(C([C@H](C(=O)N(C)C)CC1)(C)C)(C(=O)N(CCc1c(ncs1)C)C)C
• Canonical SMILES: O=C([C@@H]1CC[C@](C1(C)C)(C)C(=O)N(CCc1scnc1C)C)N(C)C
• InChI: InChI=1S/C19H31N3O2S/c1-13-15(25-12-20-13)9-11-22(7)17(24)19(4)10-8-14(18(19,2)3)16(23)21(5)6/h12,14H,8-11H2,1-7H3/t14-,19+/m0/s1
• InChIKey: AXWLFEUUTSQVTF-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N1,1,2,N2,N3,3-hexamethyl-N1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]cyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1S,3R)-N1,1,2,N2,N3,3-hexamethyl-N1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]cyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~1~,N~3~,N~3~,1,2,2-hexamethyl-N~1~-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0276372
• LogD (pH = 7.4): 2.0279644
• Log P: 2.0279686
• 摩尔折射率: 101.3027 cm^3
• 极化性: 39.18732 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.42
• LOG S: -3.08
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5