(1R,3S)-N1,N1,2,2,3-pentamethyl-N3-[2-(pyridin-2-ylsulfanyl)ethyl]cyclopentane-1,3-dicarboxamide

• ChemBase编号: 659589
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: C1([C@@](C(=O)NCCSc2ncccc2)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: O=C([C@@H]1CC[C@](C1(C)C)(C)C(=O)NCCSc1ccccn1)N(C)C
• InChI: InChI=1S/C19H29N3O2S/c1-18(2)14(16(23)22(4)5)9-10-19(18,3)17(24)21-12-13-25-15-8-6-7-11-20-15/h6-8,11,14H,9-10,12-13H2,1-5H3,(H,21,24)/t14-,19+/m0/s1
• InChIKey: RLICRNXHRINFRQ-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-[2-(pyridin-2-ylsulfanyl)ethyl]cyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-[2-(pyridin-2-ylsulfanyl)ethyl]cyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~3~,N~3~,1,2,2-pentamethyl-N~1~-[2-(2-pyridinylthio)ethyl]-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.520188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.412021
• LogD (pH = 7.4): 2.4155483
• Log P: 2.4155936
• 摩尔折射率: 102.5517 cm^3
• 极化性: 39.96084 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.34
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6