2-[(3-methoxyphenyl)sulfanyl]-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]acetamide

• ChemBase编号: 382040
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: N([C@@H]1[C@H](NC2CCOCC2)CC1)C(=O)CSc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)SCC(=O)N[C@H]1CC[C@H]1NC1CCOCC1
• InChI: InChI=1S/C18H26N2O3S/c1-22-14-3-2-4-15(11-14)24-12-18(21)20-17-6-5-16(17)19-13-7-9-23-10-8-13/h2-4,11,13,16-17,19H,5-10,12H2,1H3,(H,20,21)/t16-,17+/m1/s1
• InChIKey: CMKKTDJVQJKULK-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)sulfanyl]-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]acetamide
• IUPAC传统名: 2-[(3-methoxyphenyl)sulfanyl]-N-[(1S,2R)-2-(oxan-4-ylamino)cyclobutyl]acetamide
• 别名: 2-[(3-methoxyphenyl)thio]-N-[(1S*,2R*)-2-(tetrahydro-2H-pyran-4-ylamino)cyclobutyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.267264
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0419664
• LogD (pH = 7.4): -1.0595094
• Log P: 1.1492889
• 摩尔折射率: 96.3125 cm^3
• 极化性: 38.121063 Å^3
• 极化表面积: 59.59 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: 2
• Log P: 0.94
• LOG S: -2.56
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 7