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

• ChemBase编号: 756463
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2n(ccc2)C(C)C)C1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1cccn1C(C)C
• InChI: InChI=1S/C20H32N4O3/c1-4-21-19(25)18-12-15(13-24(18)16-7-10-27-11-8-16)22-20(26)17-6-5-9-23(17)14(2)3/h5-6,9,14-16,18H,4,7-8,10-13H2,1-3H3,(H,21,25)(H,22,26)/t15-,18-/m0/s1
• InChIKey: BRTYKXKKKNNUMS-YJBOKZPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.187751
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5856314
• LogD (pH = 7.4): 0.0641031
• Log P: 0.43601996
• 摩尔折射率: 105.0921 cm^3
• 极化性: 40.402885 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: 2.44
• LOG S: -4.03
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6