2-ethyl-4-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 735536
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)C2CCOCC2)C(C)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)N[C@H]1CN(C[C@@H]1C(C)C)C1CCOCC1
• InChI: InChI=1S/C19H31N3O3/c1-5-17-20-13(4)18(25-17)19(23)21-16-11-22(10-15(16)12(2)3)14-6-8-24-9-7-14/h12,14-16H,5-11H2,1-4H3,(H,21,23)/t15-,16+/m1/s1
• InChIKey: VAVIPXPCDBISIY-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(3R,4S)-4-isopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N-[(3R*,4S*)-4-isopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.03824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2636733
• LogD (pH = 7.4): -0.74341583
• Log P: 1.0033692
• 摩尔折射率: 96.9063 cm^3
• 极化性: 37.401066 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.99
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5