2-methyl-2-[(4-methylphenyl)amino]-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]propanamide

• ChemBase编号: 359339
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(N[C@@H]1[C@H](NC2CCOCC2)CC1)C(Nc1ccc(cc1)C)(C)C
• Canonical SMILES: O=C(C(Nc1ccc(cc1)C)(C)C)N[C@H]1CC[C@H]1NC1CCOCC1
• InChI: InChI=1S/C20H31N3O2/c1-14-4-6-16(7-5-14)23-20(2,3)19(24)22-18-9-8-17(18)21-15-10-12-25-13-11-15/h4-7,15,17-18,21,23H,8-13H2,1-3H3,(H,22,24)/t17-,18+/m1/s1
• InChIKey: SMIBITBOWVCEGV-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-[(4-methylphenyl)amino]-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]propanamide
• IUPAC传统名: 2-methyl-2-[(4-methylphenyl)amino]-N-[(1S,2R)-2-(oxan-4-ylamino)cyclobutyl]propanamide
• 别名: 2-methyl-N~2~-(4-methylphenyl)-N~1~-[(1S*,2R*)-2-(tetrahydro-2H-pyran-4-ylamino)cyclobutyl]alaninamide

理论计算性质

JChem

• Acid pKa: 15.619484
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2139322
• LogD (pH = 7.4): -0.23098256
• Log P: 1.9778066
• 摩尔折射率: 101.385 cm^3
• 极化性: 39.14226 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.0
• LOG S: -2.57
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6