N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(1s,4s)-4-hydroxycyclohexanecarbonyl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 468983
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1(C(=O)[C@H]2CC[C@H](CC2)O)[C@H](C(=O)NCC)C[C@H](NC(=O)c2[nH]ccc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@@H]1CC[C@@H](CC1)O)NC(=O)c1[nH]ccc1
• InChI: InChI=1S/C19H28N4O4/c1-2-20-18(26)16-10-13(22-17(25)15-4-3-9-21-15)11-23(16)19(27)12-5-7-14(24)8-6-12/h3-4,9,12-14,16,21,24H,2,5-8,10-11H2,1H3,(H,20,26)(H,22,25)/t12-,13-,14+,16-/m0/s1
• InChIKey: OTTXJDDOFSRHQV-AYDFFVQHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(1s,4s)-4-hydroxycyclohexanecarbonyl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(1s,4s)-4-hydroxycyclohexanecarbonyl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• 别名: (4S)-N-ethyl-1-[(cis-4-hydroxycyclohexyl)carbonyl]-4-[(1H-pyrrol-2-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.779939
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.5685479
• LogD (pH = 7.4): -0.56854737
• Log P: -0.5685472
• 摩尔折射率: 99.6954 cm^3
• 极化性: 38.307396 Å^3
• 极化表面积: 114.53 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: 4
• 质子供体: 4
• Log P: -0.25
• LOG S: -3.04
• 极化表面积: 114.53 Å^2
• 可自由旋转的化学键: 5