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

• ChemBase编号: 744208
• 分子式: C20H25ClN4O2S
• 平均质量: 420.9561
• 单一同位素质量: 420.13867474
• SMILES: N1([C@H](C(=O)N2CCOCC2)C[C@@H](Sc2n(ccn2)C)C1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C[C@@H](C[C@H]1C(=O)N1CCOCC1)Sc1nccn1C
• InChI: InChI=1S/C20H25ClN4O2S/c1-23-6-5-22-20(23)28-17-12-18(19(26)24-7-9-27-10-8-24)25(14-17)13-15-3-2-4-16(21)11-15/h2-6,11,17-18H,7-10,12-14H2,1H3/t17-,18+/m1/s1
• InChIKey: NJSCZSBWBYJTMO-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(1-methylimidazol-2-yl)sulfanyl]pyrrolidine-2-carbonyl]morpholine
• 别名: 4-{(4R)-1-(3-chlorobenzyl)-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): 0.9343013
• LogD (pH = 7.4): 2.388377
• Log P: 2.512622
• 摩尔折射率: 112.8402 cm^3
• 极化性: 43.831436 Å^3
• 极化表面积: 50.6 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: 3.04
• LOG S: -2.65
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5