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

• ChemBase编号: 408690
• 分子式: C24H31ClFN5OS
• 平均质量: 492.0522432
• 单一同位素质量: 491.19218754
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@@H](Sc2nc(cc(n2)C)C)C1)Cc1c(F)cccc1Cl
• Canonical SMILES: CN1CCCN(CC1)C(=O)[C@@H]1C[C@H](CN1Cc1c(F)cccc1Cl)Sc1nc(C)cc(n1)C
• InChI: InChI=1S/C24H31ClFN5OS/c1-16-12-17(2)28-24(27-16)33-18-13-22(23(32)30-9-5-8-29(3)10-11-30)31(14-18)15-19-20(25)6-4-7-21(19)26/h4,6-7,12,18,22H,5,8-11,13-15H2,1-3H3/t18-,22+/m1/s1
• InChIKey: OFIYATQJRKMEDP-GCJKJVERSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• IUPAC传统名: 1-[(2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• 别名: 1-{(4R)-1-(2-chloro-6-fluorobenzyl)-4-[(4,6-dimethyl-2-pyrimidinyl)thio]-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): 0.18351217
• LogD (pH = 7.4): 2.369694
• Log P: 3.0094638
• 摩尔折射率: 133.3661 cm^3
• 极化性: 51.189182 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: 4.15
• LOG S: -3.12
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5