(2S,4S)-4-{[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]amino}-N-ethyl-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 373837
• 分子式: C19H28ClN3O
• 平均质量: 349.89812
• 单一同位素质量: 349.19209021
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC/C(=C/c1ccccc1)/Cl)C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(C)C)NC/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C19H28ClN3O/c1-4-21-19(24)18-11-17(13-23(18)14(2)3)22-12-16(20)10-15-8-6-5-7-9-15/h5-10,14,17-18,22H,4,11-13H2,1-3H3,(H,21,24)/b16-10-/t17-,18-/m0/s1
• InChIKey: FTVLZFMYMTZRLQ-XFJWKQMHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]amino}-N-ethyl-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]amino}-N-ethyl-1-isopropylpyrrolidine-2-carboxamide
• 别名: (4S)-4-{[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]amino}-N-ethyl-1-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.056541
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.23817645
• LogD (pH = 7.4): 2.0217936
• Log P: 2.5819838
• 摩尔折射率: 101.3913 cm^3
• 极化性: 39.45972 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 3.36
• LOG S: -2.5
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5