N-[(1S,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclobutyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 453617
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(C(=O)N[C@@H]2[C@H](NC3CCN(C(=O)C)CC3)CC2)c(onc1C)C
• Canonical SMILES: CC(=O)N1CCC(CC1)N[C@@H]1CC[C@@H]1NC(=O)c1c(C)noc1C
• InChI: InChI=1S/C17H26N4O3/c1-10-16(11(2)24-20-10)17(23)19-15-5-4-14(15)18-13-6-8-21(9-7-13)12(3)22/h13-15,18H,4-9H2,1-3H3,(H,19,23)/t14-,15+/m1/s1
• InChIKey: DNFQAEPUNDCFRM-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclobutyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclobutyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• 别名: N-{(1S*,2R*)-2-[(1-acetyl-4-piperidinyl)amino]cyclobutyl}-3,5-dimethyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.439096
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.031691
• LogD (pH = 7.4): -3.0357852
• Log P: -0.8423323
• 摩尔折射率: 90.5444 cm^3
• 极化性: 34.268864 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.49
• LOG S: -2.53
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 4