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

• ChemBase编号: 336696
• 分子式: C24H31F2N5OS
• 平均质量: 475.5976464
• 单一同位素质量: 475.22173808
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@@H](Sc2nc(cc(n2)C)C)C1)Cc1c(F)cccc1F
• Canonical SMILES: CN1CCCN(CC1)C(=O)[C@@H]1C[C@H](CN1Cc1c(F)cccc1F)Sc1nc(C)cc(n1)C
• InChI: InChI=1S/C24H31F2N5OS/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: UXZDMPILDKLFER-GCJKJVERSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• IUPAC传统名: 1-[(2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• 别名: 1-{(4R)-1-(2,6-difluorobenzyl)-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): -0.24282579
• LogD (pH = 7.4): 1.90977
• Log P: 2.5481212
• 摩尔折射率: 128.7777 cm^3
• 极化性: 48.983852 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: 3.58
• LOG S: -2.76
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5