4-methyl-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]-5-phenylthiophene-2-carboxamide

• ChemBase编号: 678055
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: s1c(C(=O)N[C@@H]2[C@H](NC3CCOCC3)CC2)cc(c1c1ccccc1)C
• Canonical SMILES: O=C(c1cc(c(s1)c1ccccc1)C)N[C@H]1CC[C@H]1NC1CCOCC1
• InChI: InChI=1S/C21H26N2O2S/c1-14-13-19(26-20(14)15-5-3-2-4-6-15)21(24)23-18-8-7-17(18)22-16-9-11-25-12-10-16/h2-6,13,16-18,22H,7-12H2,1H3,(H,23,24)/t17-,18+/m1/s1
• InChIKey: PPINSJDDIBJVAL-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]-5-phenylthiophene-2-carboxamide
• IUPAC传统名: 4-methyl-N-[(1S,2R)-2-(oxan-4-ylamino)cyclobutyl]-5-phenylthiophene-2-carboxamide
• 别名: 4-methyl-5-phenyl-N-[(1S*,2R*)-2-(tetrahydro-2H-pyran-4-ylamino)cyclobutyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.741512
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.048707504
• LogD (pH = 7.4): 1.0315402
• Log P: 3.2399106
• 摩尔折射率: 104.9658 cm^3
• 极化性: 41.87534 Å^3
• 极化表面积: 50.36 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: 3
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.36
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5