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

• ChemBase编号: 665368
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(C(=O)N[C@H]2C[C@@H](C(=O)N(Cc3ccncc3)CC)N(C2)C)c(onc1C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1c(C)noc1C)Cc1ccncc1
• InChI: InChI=1S/C20H27N5O3/c1-5-25(11-15-6-8-21-9-7-15)20(27)17-10-16(12-24(17)4)22-19(26)18-13(2)23-28-14(18)3/h6-9,16-17H,5,10-12H2,1-4H3,(H,22,26)/t16-,17-/m0/s1
• InChIKey: NHZCOOUFWIJYJV-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441839
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2014993
• LogD (pH = 7.4): -0.14676718
• Log P: -0.09615678
• 摩尔折射率: 106.4518 cm^3
• 极化性: 39.987328 Å^3
• 极化表面积: 91.57 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: 6
• 质子供体: 1
• Log P: -0.4
• LOG S: -1.68
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6