1-[(2S,4R)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1-[(3-fluorophenyl)methyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane

• ChemBase编号: 473831
• 分子式: C24H32FN5OS
• 平均质量: 457.6071832
• 单一同位素质量: 457.23115989
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@@H](Sc2nc(cc(n2)C)C)C1)Cc1cc(F)ccc1
• Canonical SMILES: CN1CCCN(CC1)C(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)F)Sc1nc(C)cc(n1)C
• InChI: InChI=1S/C24H32FN5OS/c1-17-12-18(2)27-24(26-17)32-21-14-22(23(31)29-9-5-8-28(3)10-11-29)30(16-21)15-19-6-4-7-20(25)13-19/h4,6-7,12-13,21-22H,5,8-11,14-16H2,1-3H3/t21-,22+/m1/s1
• InChIKey: WFTGXBCEMJPIPT-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1-[(3-fluorophenyl)methyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• IUPAC传统名: 1-[(2S,4R)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1-[(3-fluorophenyl)methyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• 别名: 1-[(4R)-4-[(4,6-dimethyl-2-pyrimidinyl)thio]-1-(3-fluorobenzyl)-L-prolyl]-4-methyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.045367
• LogD (pH = 7.4): 1.7101989
• Log P: 2.405419
• 摩尔折射率: 128.5613 cm^3
• 极化性: 49.294426 Å^3
• 极化表面积: 52.57 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: 5
• 质子供体: 0
• Log P: 3.44
• LOG S: -2.6
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5