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

• ChemBase编号: 584326
• 分子式: C20H32N4O2S
• 平均质量: 392.55868
• 单一同位素质量: 392.22459728
• SMILES: N1([C@H](C(=O)N2CCOCC2)C[C@@H](Sc2n(ccn2)C)C1)CC1CCCCC1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1CC1CCCCC1)Sc1nccn1C)N1CCOCC1
• InChI: InChI=1S/C20H32N4O2S/c1-22-8-7-21-20(22)27-17-13-18(19(25)23-9-11-26-12-10-23)24(15-17)14-16-5-3-2-4-6-16/h7-8,16-18H,2-6,9-15H2,1H3/t17-,18+/m1/s1
• InChIKey: OYHPYFRHNIUCCT-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S,4R)-1-(cyclohexylmethyl)-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S,4R)-1-(cyclohexylmethyl)-4-[(1-methylimidazol-2-yl)sulfanyl]pyrrolidine-2-carbonyl]morpholine
• 别名: 4-{(4R)-1-(cyclohexylmethyl)-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): -0.68022954
• LogD (pH = 7.4): 1.1189964
• Log P: 2.2983878
• 摩尔折射率: 109.1678 cm^3
• 极化性: 42.68318 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: 3.23
• LOG S: -2.65
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5