2-(methylsulfanyl)-N-[(1R,3S)-3-[(thiophen-2-ylmethyl)carbamoyl]cyclopentyl]pyridine-3-carboxamide

• ChemBase编号: 492542
• 分子式: C18H21N3O2S2
• 平均质量: 375.50824
• 单一同位素质量: 375.10751893
• SMILES: C(=O)(c1c(nccc1)SC)N[C@H]1C[C@@H](C(=O)NCc2sccc2)CC1
• Canonical SMILES: CSc1ncccc1C(=O)N[C@@H]1CC[C@@H](C1)C(=O)NCc1cccs1
• InChI: InChI=1S/C18H21N3O2S2/c1-24-18-15(5-2-8-19-18)17(23)21-13-7-6-12(10-13)16(22)20-11-14-4-3-9-25-14/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,20,22)(H,21,23)/t12-,13+/m0/s1
• InChIKey: TVGGFXMRFPVPQL-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-[(1R,3S)-3-[(thiophen-2-ylmethyl)carbamoyl]cyclopentyl]pyridine-3-carboxamide
• IUPAC传统名: 2-(methylsulfanyl)-N-[(1R,3S)-3-[(thiophen-2-ylmethyl)carbamoyl]cyclopentyl]pyridine-3-carboxamide
• 别名: 2-(methylthio)-N-((1R*,3S*)-3-{[(2-thienylmethyl)amino]carbonyl}cyclopentyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.527184
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6838157
• LogD (pH = 7.4): 2.684095
• Log P: 2.6840987
• 摩尔折射率: 101.8231 cm^3
• 极化性: 38.809547 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 2.07
• LOG S: -3.71
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6