N-[(3R,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 453750
• 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)N(CC)CC)C[C@@H](NC(=O)c2n(ccc2)C)C1)C1CCOCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCOCC1)NC(=O)c1cccn1C)CC
• InChI: InChI=1S/C20H32N4O3/c1-4-23(5-2)20(26)18-13-15(14-24(18)16-8-11-27-12-9-16)21-19(25)17-7-6-10-22(17)3/h6-7,10,15-16,18H,4-5,8-9,11-14H2,1-3H3,(H,21,25)/t15-,18+/m1/s1
• InChIKey: KSZKLGATPDGZKV-QAPCUYQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 105.57 cm^3
• 极化性: 40.40337 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.840742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0108993
• LogD (pH = 7.4): -0.28568777
• Log P: 0.24312098

Provided by Chembridge

• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.0