3-chloro-2-fluoro-N-[(1R,3S)-3-{[2-(pyridin-3-yl)ethyl]carbamoyl}cyclopentyl]benzamide

• ChemBase编号: 512483
• 分子式: C20H21ClFN3O2
• 平均质量: 389.8510432
• 单一同位素质量: 389.13063283
• SMILES: c1(C(=O)N[C@H]2C[C@@H](C(=O)NCCc3cnccc3)CC2)c(c(Cl)ccc1)F
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)NC(=O)c1cccc(c1F)Cl)NCCc1cccnc1
• InChI: InChI=1S/C20H21ClFN3O2/c21-17-5-1-4-16(18(17)22)20(27)25-15-7-6-14(11-15)19(26)24-10-8-13-3-2-9-23-12-13/h1-5,9,12,14-15H,6-8,10-11H2,(H,24,26)(H,25,27)/t14-,15+/m0/s1
• InChIKey: JHOVLCAHBGNRDJ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-2-fluoro-N-[(1R,3S)-3-{[2-(pyridin-3-yl)ethyl]carbamoyl}cyclopentyl]benzamide
• IUPAC传统名: 3-chloro-2-fluoro-N-[(1R,3S)-3-{[2-(pyridin-3-yl)ethyl]carbamoyl}cyclopentyl]benzamide
• 别名: 3-chloro-2-fluoro-N-[(1R*,3S*)-3-({[2-(3-pyridinyl)ethyl]amino}carbonyl)cyclopentyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.000717
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4930587
• LogD (pH = 7.4): 2.582644
• Log P: 2.5839505
• 摩尔折射率: 101.637 cm^3
• 极化性: 38.68296 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: 1.54
• LOG S: -2.06
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6