(2S,4S)-4-(2-cyclopentylacetamido)-N-ethyl-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 849321
• 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)NCC)C[C@@H](C1)NC(=O)CC1CCCC1)Cc1cc(O)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)O)NC(=O)CC1CCCC1
• InChI: InChI=1S/C21H31N3O3/c1-2-22-21(27)19-12-17(23-20(26)11-15-6-3-4-7-15)14-24(19)13-16-8-5-9-18(25)10-16/h5,8-10,15,17,19,25H,2-4,6-7,11-14H2,1H3,(H,22,27)(H,23,26)/t17-,19-/m0/s1
• InChIKey: VULGLKNMUNVFBP-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(2-cyclopentylacetamido)-N-ethyl-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(2-cyclopentylacetamido)-N-ethyl-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(cyclopentylacetyl)amino]-N-ethyl-1-(3-hydroxybenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.416571
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.99891657
• LogD (pH = 7.4): 1.8611256
• Log P: 1.9021579
• 摩尔折射率: 105.0155 cm^3
• 极化性: 41.040863 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 1.16
• LOG S: -2.33
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7