(2S,4S)-4-benzamido-N,N-diethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 511254
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2ccccc2)C1)C1CCOCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1ccccc1)CC
• InChI: InChI=1S/C21H31N3O3/c1-3-23(4-2)21(26)19-14-17(15-24(19)18-10-12-27-13-11-18)22-20(25)16-8-6-5-7-9-16/h5-9,17-19H,3-4,10-15H2,1-2H3,(H,22,25)/t17-,19-/m0/s1
• InChIKey: VGDBHRBZGHRSMO-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-benzamido-N,N-diethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-benzamido-N,N-diethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-(benzoylamino)-N,N-diethyl-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.079493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2407911
• LogD (pH = 7.4): 0.48599237
• Log P: 1.0195597
• 摩尔折射率: 106.037 cm^3
• 极化性: 40.915237 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.18
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6