(2S,4S)-4-[2-(dimethyl-1,2-oxazol-4-yl)acetamido]-N-ethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 659074
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1c(onc1C)C)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H30N4O4/c1-4-20-19(25)17-9-14(11-23(17)15-5-7-26-8-6-15)21-18(24)10-16-12(2)22-27-13(16)3/h14-15,17H,4-11H2,1-3H3,(H,20,25)(H,21,24)/t14-,17-/m0/s1
• InChIKey: DBTZWNQROUKMTI-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[2-(dimethyl-1,2-oxazol-4-yl)acetamido]-N-ethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[2-(dimethyl-1,2-oxazol-4-yl)acetamido]-N-ethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-{[(3,5-dimethylisoxazol-4-yl)acetyl]amino}-N-ethyl-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.648717
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9770637
• LogD (pH = 7.4): -1.3008617
• Log P: -0.88528204
• 摩尔折射率: 101.6263 cm^3
• 极化性: 38.859882 Å^3
• 极化表面积: 96.7 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: 2
• Log P: 0.51
• LOG S: -2.4
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6