3,5-difluoro-N-[(1R,3S)-3-[(furan-3-ylmethyl)(methyl)carbamoyl]cyclopentyl]pyridine-2-carboxamide

• ChemBase编号: 367356
• 分子式: C18H19F2N3O3
• 平均质量: 363.3585664
• 单一同位素质量: 363.13944792
• SMILES: c1(C(=O)N[C@H]2C[C@@H](C(=O)N(Cc3cocc3)C)CC2)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N[C@@H]1CC[C@@H](C1)C(=O)N(Cc1ccoc1)C
• InChI: InChI=1S/C18H19F2N3O3/c1-23(9-11-4-5-26-10-11)18(25)12-2-3-14(6-12)22-17(24)16-15(20)7-13(19)8-21-16/h4-5,7-8,10,12,14H,2-3,6,9H2,1H3,(H,22,24)/t12-,14+/m0/s1
• InChIKey: UZTVAVJGIKPRRF-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-N-[(1R,3S)-3-[(furan-3-ylmethyl)(methyl)carbamoyl]cyclopentyl]pyridine-2-carboxamide
• IUPAC传统名: 3,5-difluoro-N-[(1R,3S)-3-[(furan-3-ylmethyl)(methyl)carbamoyl]cyclopentyl]pyridine-2-carboxamide
• 别名: 3,5-difluoro-N-((1R*,3S*)-3-{[(3-furylmethyl)(methyl)amino]carbonyl}cyclopentyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.001415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5837183
• LogD (pH = 7.4): 1.5837175
• Log P: 1.5837185
• 摩尔折射率: 89.3317 cm^3
• 极化性: 33.466965 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.54
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5