(2S,4S)-4-(3-chlorobenzamido)-N-ethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 474416
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cc(Cl)ccc2)C1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C19H26ClN3O3/c1-2-21-19(25)17-11-15(12-23(17)16-6-8-26-9-7-16)22-18(24)13-4-3-5-14(20)10-13/h3-5,10,15-17H,2,6-9,11-12H2,1H3,(H,21,25)(H,22,24)/t15-,17-/m0/s1
• InChIKey: VQLHUSGFNFRLKY-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(3-chlorobenzamido)-N-ethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(3-chlorobenzamido)-N-ethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(3-chlorobenzoyl)amino]-N-ethyl-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.94242525
• LogD (pH = 7.4): 0.69245625
• Log P: 1.0431204
• 摩尔折射率: 101.1965 cm^3
• 极化性: 39.133694 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.345006
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 2.66
• LOG S: -4.24
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4