1-[(2S,4R)-4-[(4-methoxyphenyl)sulfanyl]-1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane

• ChemBase编号: 817961
• 分子式: C26H35N3O2S2
• 平均质量: 485.705
• 单一同位素质量: 485.21706938
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1ccc(SC)cc1
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccc(cc1)SC)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C26H35N3O2S2/c1-27-13-4-14-28(16-15-27)26(30)25-17-24(33-23-11-7-21(31-2)8-12-23)19-29(25)18-20-5-9-22(32-3)10-6-20/h5-12,24-25H,4,13-19H2,1-3H3/t24-,25+/m1/s1
• InChIKey: LRASMDAYKIBTGP-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-4-[(4-methoxyphenyl)sulfanyl]-1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• IUPAC传统名: 1-[(2S,4R)-4-[(4-methoxyphenyl)sulfanyl]-1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• 别名: 1-{(4R)-4-[(4-methoxyphenyl)thio]-1-[4-(methylthio)benzyl]-L-prolyl}-4-methyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3594947
• LogD (pH = 7.4): 2.8385205
• Log P: 3.7152472
• 摩尔折射率: 141.7737 cm^3
• 极化性: 55.277596 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.67
• LOG S: -2.75
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5