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

• ChemBase编号: 317139
• 分子式: C26H37N5O2S
• 平均质量: 483.66928
• 单一同位素质量: 483.26679645
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@@H](Sc2nc(cc(n2)C)C)C1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)N1CCCN(CC1)C)Sc1nc(C)cc(n1)C
• InChI: InChI=1S/C26H37N5O2S/c1-5-33-22-9-7-21(8-10-22)17-31-18-23(34-26-27-19(2)15-20(3)28-26)16-24(31)25(32)30-12-6-11-29(4)13-14-30/h7-10,15,23-24H,5-6,11-14,16-18H2,1-4H3/t23-,24+/m1/s1
• InChIKey: DRQDWWREQHRLKC-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.260825
• LogD (pH = 7.4): 1.7103639
• Log P: 2.461854
• 摩尔折射率: 139.5567 cm^3
• 极化性: 53.997936 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.58
• LOG S: -2.88
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5