4-[(2S,4R)-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]pyrrolidine-2-carbonyl]morpholine

• ChemBase编号: 554389
• 分子式: C23H30N4O2S
• 平均质量: 426.5749
• 单一同位素质量: 426.20894722
• SMILES: N1([C@H](C(=O)N2CCOCC2)C[C@@H](Sc2n(ccn2)C)C1)C/C(=C/c1ccccc1)/C
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1C[C@@H](C[C@H]1C(=O)N1CCOCC1)Sc1nccn1C
• InChI: InChI=1S/C23H30N4O2S/c1-18(14-19-6-4-3-5-7-19)16-27-17-20(30-23-24-8-9-25(23)2)15-21(27)22(28)26-10-12-29-13-11-26/h3-9,14,20-21H,10-13,15-17H2,1-2H3/b18-14+/t20-,21+/m1/s1
• InChIKey: IJXJBBLXEOGSJY-OXUVQOAGSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S,4R)-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S,4R)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-[(1-methylimidazol-2-yl)sulfanyl]pyrrolidine-2-carbonyl]morpholine
• 别名: 4-{(4R)-4-[(1-methyl-1H-imidazol-2-yl)thio]-1-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-L-prolyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7085548
• LogD (pH = 7.4): 2.4046597
• Log P: 2.7618544
• 摩尔折射率: 122.636 cm^3
• 极化性: 47.306553 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.15
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6