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

• ChemBase编号: 337408
• 分子式: C25H35N5OS
• 平均质量: 453.6433
• 单一同位素质量: 453.25623177
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@@H](Sc2nc(cc(n2)C)C)C1)Cc1c(C)cccc1
• Canonical SMILES: CN1CCCN(CC1)C(=O)[C@@H]1C[C@H](CN1Cc1ccccc1C)Sc1nc(C)cc(n1)C
• InChI: InChI=1S/C25H35N5OS/c1-18-8-5-6-9-21(18)16-30-17-22(32-25-26-19(2)14-20(3)27-25)15-23(30)24(31)29-11-7-10-28(4)12-13-29/h5-6,8-9,14,22-23H,7,10-13,15-17H2,1-4H3/t22-,23+/m1/s1
• InChIKey: BPHPRHWNLAUISY-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1-[(2-methylphenyl)methyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• IUPAC传统名: 1-[(2S,4R)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1-[(2-methylphenyl)methyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• 别名: 1-[(4R)-4-[(4,6-dimethyl-2-pyrimidinyl)thio]-1-(2-methylbenzyl)-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): -1.4646299
• LogD (pH = 7.4): 1.8144629
• Log P: 2.7761385
• 摩尔折射率: 133.3861 cm^3
• 极化性: 51.408257 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: 3.74
• LOG S: -2.94
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5