(2S,4S)-1-[(3-chlorophenyl)methyl]-4-{[(3,4-difluorophenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 644756
• 分子式: C25H25ClF2N4O
• 平均质量: 470.9420064
• 单一同位素质量: 470.16849556
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1cc(c(cc1)F)F)Cc1cc(Cl)ccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1ccc(c(c1)F)F)NCc1cccnc1
• InChI: InChI=1S/C25H25ClF2N4O/c26-20-5-1-3-18(9-20)15-32-16-21(30-13-17-6-7-22(27)23(28)10-17)11-24(32)25(33)31-14-19-4-2-8-29-12-19/h1-10,12,21,24,30H,11,13-16H2,(H,31,33)/t21-,24-/m0/s1
• InChIKey: XYUGWQROOAYUER-URXFXBBRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(3-chlorophenyl)methyl]-4-{[(3,4-difluorophenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-4-{[(3,4-difluorophenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-4-[(3,4-difluorobenzyl)amino]-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.586538
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6559849
• LogD (pH = 7.4): 2.280908
• Log P: 3.7258365
• 摩尔折射率: 124.7464 cm^3
• 极化性: 48.070312 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.05
• LOG S: -4.47
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8