4-[(2S,4S)-1-(adamantan-2-yl)-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]morpholine

• ChemBase编号: 818430
• 分子式: C26H36N2O3S
• 平均质量: 456.64064
• 单一同位素质量: 456.24466402
• SMILES: N1([C@H](C(=O)N2CCOCC2)C[C@@H](C1)Sc1ccc(cc1)OC)C1C2CC3CC1CC(C2)C3
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1CN([C@@H](C1)C(=O)N1CCOCC1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C26H36N2O3S/c1-30-21-2-4-22(5-3-21)32-23-15-24(26(29)27-6-8-31-9-7-27)28(16-23)25-19-11-17-10-18(13-19)14-20(25)12-17/h2-5,17-20,23-25H,6-16H2,1H3/t17?,18?,19?,20?,23-,24-,25?/m0/s1
• InChIKey: QQXKRPWLLKOEJE-TYNAOWFZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S,4S)-1-(adamantan-2-yl)-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S,4S)-1-(adamantan-2-yl)-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]morpholine
• 别名: 4-{(4S)-1-(2-adamantyl)-4-[(4-methoxyphenyl)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): 0.04607514
• LogD (pH = 7.4): 1.3830422
• Log P: 3.4127796
• 摩尔折射率: 128.0114 cm^3
• 极化性: 50.66202 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.83
• LOG S: -2.72
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4