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

• ChemBase编号: 483690
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2n(C3CC3)ccc2)C1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1cccn1C1CC1
• InChI: InChI=1S/C20H30N4O3/c1-2-21-19(25)18-12-14(13-24(18)16-7-10-27-11-8-16)22-20(26)17-4-3-9-23(17)15-5-6-15/h3-4,9,14-16,18H,2,5-8,10-13H2,1H3,(H,21,25)(H,22,26)/t14-,18-/m0/s1
• InChIKey: IIMIIOCSIAOTBB-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]pyrrole-2-carboxamide
• 别名: (4S)-4-{[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]amino}-N-ethyl-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.18678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8932601
• LogD (pH = 7.4): -0.24360144
• Log P: 0.1282015
• 摩尔折射率: 103.1359 cm^3
• 极化性: 39.681694 Å^3
• 极化表面积: 75.6 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: 4
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.52
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6