N-[(3R,4S)-1-(carbamoylmethyl)-4-propylpyrrolidin-3-yl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 500762
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CC(=O)N)CCC)c(onc1CC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1c(C)onc1CC)CC(=O)N
• InChI: InChI=1S/C16H26N4O3/c1-4-6-11-7-20(9-14(17)21)8-13(11)18-16(22)15-10(3)23-19-12(15)5-2/h11,13H,4-9H2,1-3H3,(H2,17,21)(H,18,22)/t11-,13-/m0/s1
• InChIKey: GVMVCVJEPRUDPI-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(carbamoylmethyl)-4-propylpyrrolidin-3-yl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(carbamoylmethyl)-4-propylpyrrolidin-3-yl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
• 别名: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-propyl-3-pyrrolidinyl]-3-ethyl-5-methyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.409592
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.70374584
• LogD (pH = 7.4): 0.38268933
• Log P: 0.4499229
• 摩尔折射率: 87.9541 cm^3
• 极化性: 33.15241 Å^3
• 极化表面积: 101.46 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: 5
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.21
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 7