1-[(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane

• ChemBase编号: 540812
• 分子式: C24H35N5OS
• 平均质量: 441.6326
• 单一同位素质量: 441.25623177
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@@H](Sc2n(ccn2)C)C1)Cc1c(ccc(c1)C)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)[C@@H]1C[C@H](CN1Cc1cc(C)ccc1C)Sc1nccn1C
• InChI: InChI=1S/C24H35N5OS/c1-18-6-7-19(2)20(14-18)16-29-17-21(31-24-25-8-11-27(24)4)15-22(29)23(30)28-10-5-9-26(3)12-13-28/h6-8,11,14,21-22H,5,9-10,12-13,15-17H2,1-4H3/t21-,22+/m1/s1
• InChIKey: FXMCEVYEYCVBGA-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• IUPAC传统名: 1-[(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-[(1-methylimidazol-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• 别名: 1-{(4R)-1-(2,5-dimethylbenzyl)-4-[(1-methyl-1H-imidazol-2-yl)thio]-L-prolyl}-4-methyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5622348
• LogD (pH = 7.4): 1.877225
• Log P: 3.061
• 摩尔折射率: 129.9588 cm^3
• 极化性: 49.996735 Å^3
• 极化表面积: 44.61 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: 3.54
• LOG S: -2.83
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5