(2S,4R)-4-benzamido-N,N-diethyl-1-(3-hydroxypropanoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 562554
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2ccccc2)C1)C(=O)CCO
• Canonical SMILES: OCCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1ccccc1
• InChI: InChI=1S/C19H27N3O4/c1-3-21(4-2)19(26)16-12-15(13-22(16)17(24)10-11-23)20-18(25)14-8-6-5-7-9-14/h5-9,15-16,23H,3-4,10-13H2,1-2H3,(H,20,25)/t15-,16+/m1/s1
• InChIKey: VGVFHLYJMZPQKU-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-benzamido-N,N-diethyl-1-(3-hydroxypropanoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-benzamido-N,N-diethyl-1-(3-hydroxypropanoyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-(benzoylamino)-N,N-diethyl-1-(3-hydroxypropanoyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.998871
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2949676
• LogD (pH = 7.4): -0.29496738
• Log P: -0.29496738
• 摩尔折射率: 98.2343 cm^3
• 极化性: 37.605385 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.98
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 7