N-[(3S,5S)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 765721
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(CN2[C@H](C(=O)NCC)C[C@H](NC(=O)c3n(ccc3)C)C2)c(onc1C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1c(C)noc1C)NC(=O)c1cccn1C
• InChI: InChI=1S/C19H27N5O3/c1-5-20-18(25)17-9-14(21-19(26)16-7-6-8-23(16)4)10-24(17)11-15-12(2)22-27-13(15)3/h6-8,14,17H,5,9-11H2,1-4H3,(H,20,25)(H,21,26)/t14-,17-/m0/s1
• InChIKey: LOSYUNOEHJCPDA-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide
• 别名: (4S)-1-[(3,5-dimethylisoxazol-4-yl)methyl]-N-ethyl-4-{[(1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.957392
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6688848
• LogD (pH = 7.4): 0.093973644
• Log P: 0.12140088
• 摩尔折射率: 103.245 cm^3
• 极化性: 38.51988 Å^3
• 极化表面积: 92.4 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: 5
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.3
• 极化表面积: 92.4 Å^2
• 可自由旋转的化学键: 6