3,5-dimethyl-N-[(3S,5S)-1-methyl-5-[(pyridin-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide

• ChemBase编号: 832576
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)C)C(=O)NCc2ncccc2)c(onc1C)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)NCc1ccccn1)NC(=O)c1c(C)noc1C
• InChI: InChI=1S/C18H23N5O3/c1-11-16(12(2)26-22-11)18(25)21-14-8-15(23(3)10-14)17(24)20-9-13-6-4-5-7-19-13/h4-7,14-15H,8-10H2,1-3H3,(H,20,24)(H,21,25)/t14-,15-/m0/s1
• InChIKey: ITSXTPLJSUAPDO-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-[(3S,5S)-1-methyl-5-[(pyridin-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-[(3S,5S)-1-methyl-5-[(pyridin-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide
• 别名: 3,5-dimethyl-N-((3S,5S)-1-methyl-5-{[(pyridin-2-ylmethyl)amino]carbonyl}pyrrolidin-3-yl)isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.876691
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3059989
• LogD (pH = 7.4): -0.61674404
• Log P: -0.5951689
• 摩尔折射率: 96.2843 cm^3
• 极化性: 36.32198 Å^3
• 极化表面积: 100.36 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: 6
• 质子供体: 2
• Log P: -1.22
• LOG S: -0.77
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 5