(2S,4S)-4-[(cyclohexylmethyl)amino]-N-ethyl-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 344234
• 分子式: C17H33N3O
• 平均质量: 295.46342
• 单一同位素质量: 295.26236269
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCC1CCCCC1)C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(C)C)NCC1CCCCC1
• InChI: InChI=1S/C17H33N3O/c1-4-18-17(21)16-10-15(12-20(16)13(2)3)19-11-14-8-6-5-7-9-14/h13-16,19H,4-12H2,1-3H3,(H,18,21)/t15-,16-/m0/s1
• InChIKey: QWQVMXCEZZAISV-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[(cyclohexylmethyl)amino]-N-ethyl-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[(cyclohexylmethyl)amino]-N-ethyl-1-isopropylpyrrolidine-2-carboxamide
• 别名: (4S)-4-[(cyclohexylmethyl)amino]-N-ethyl-1-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.972947
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3589156
• LogD (pH = 7.4): -0.5904923
• Log P: 2.1251152
• 摩尔折射率: 87.4889 cm^3
• 极化性: 34.849754 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 3.09
• LOG S: -1.56
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4