4-[(2S,4R)-1-[(4-ethylphenyl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]pyrrolidine-2-carbonyl]morpholine

• ChemBase编号: 485226
• 分子式: C22H30N4O2S
• 平均质量: 414.5642
• 单一同位素质量: 414.20894722
• SMILES: N1([C@H](C(=O)N2CCOCC2)C[C@@H](Sc2n(ccn2)C)C1)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)N1CCOCC1)Sc1nccn1C
• InChI: InChI=1S/C22H30N4O2S/c1-3-17-4-6-18(7-5-17)15-26-16-19(29-22-23-8-9-24(22)2)14-20(26)21(27)25-10-12-28-13-11-25/h4-9,19-20H,3,10-16H2,1-2H3/t19-,20+/m1/s1
• InChIKey: XJYONBIREJKFBH-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.73661506
• LogD (pH = 7.4): 2.4617324
• Log P: 2.8665676
• 摩尔折射率: 117.6776 cm^3
• 极化性: 45.552635 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: 3.35
• LOG S: -3.06
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5