(2S,4S)-N-ethyl-4-(2-hydroxy-5-methylbenzamido)-1-(oxan-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 496375
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2c(ccc(c2)C)O)C1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1cc(C)ccc1O
• InChI: InChI=1S/C20H29N3O4/c1-3-21-20(26)17-11-14(12-23(17)15-6-8-27-9-7-15)22-19(25)16-10-13(2)4-5-18(16)24/h4-5,10,14-15,17,24H,3,6-9,11-12H2,1-2H3,(H,21,26)(H,22,25)/t14-,17-/m0/s1
• InChIKey: WYTXHTVMZFTYGJ-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(2-hydroxy-5-methylbenzamido)-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(2-hydroxy-5-methylbenzamido)-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(2-hydroxy-5-methylbenzoyl)amino]-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.580207
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6606291
• LogD (pH = 7.4): 0.9339936
• Log P: 1.0802171
• 摩尔折射率: 103.4138 cm^3
• 极化性: 39.6254 Å^3
• 极化表面积: 90.9 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: 3
• Log P: 2.61
• LOG S: -3.59
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5