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

• ChemBase编号: 332003
• 分子式: C25H33FN2O2S
• 平均质量: 444.6051232
• 单一同位素质量: 444.22467753
• SMILES: N1([C@H](C(=O)N2CCOCC2)C[C@H](C1)Sc1ccc(F)cc1)C1C2CC3CC1CC(C2)C3
• Canonical SMILES: Fc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)N1CCOCC1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C25H33FN2O2S/c26-20-1-3-21(4-2-20)31-22-14-23(25(29)27-5-7-30-8-6-27)28(15-22)24-18-10-16-9-17(12-18)13-19(24)11-16/h1-4,16-19,22-24H,5-15H2/t16?,17?,18?,19?,22-,23+,24?/m1/s1
• InChIKey: KGSOOYKRYQAEPW-FHYDQLRBSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S,4R)-1-(adamantan-2-yl)-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S,4R)-1-(adamantan-2-yl)-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carbonyl]morpholine
• 别名: 4-{(4R)-1-(2-adamantyl)-4-[(4-fluorophenyl)thio]-L-prolyl}morpholine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 5.05
• LOG S: -3.78
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3

JChem

• LogD (pH = 5.5): 0.36634812
• LogD (pH = 7.4): 1.7509043
• Log P: 3.713153
• 摩尔折射率: 121.7646 cm^3
• 极化性: 47.804344 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0