(2S,4S)-4-amino-1-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoyl}-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 548056
• 分子式: C16H30N4O3
• 平均质量: 326.4344
• 单一同位素质量: 326.23179084
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)C(=O)CCN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)CCN1C[C@H](C)O[C@@H](C1)C)N
• InChI: InChI=1S/C16H30N4O3/c1-4-18-16(22)14-7-13(17)10-20(14)15(21)5-6-19-8-11(2)23-12(3)9-19/h11-14H,4-10,17H2,1-3H3,(H,18,22)/t11-,12+,13-,14-/m0/s1
• InChIKey: NFULKMKMUZLCJQ-CRWXNKLISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoyl}-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoyl}-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoyl}-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.363516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.3520713
• LogD (pH = 7.4): -3.4431968
• Log P: -1.2250763
• 摩尔折射率: 88.1136 cm^3
• 极化性: 34.927006 Å^3
• 极化表面积: 87.9 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: 2
• Log P: -0.81
• LOG S: -2.2
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 5