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

• ChemBase编号: 783609
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2n(ccc2)C)C1)Cc1nc[nH]c1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1nc[nH]c1)NC(=O)c1cccn1C)CC
• InChI: InChI=1S/C19H28N6O2/c1-4-24(5-2)19(27)17-9-14(11-25(17)12-15-10-20-13-21-15)22-18(26)16-7-6-8-23(16)3/h6-8,10,13-14,17H,4-5,9,11-12H2,1-3H3,(H,20,21)(H,22,26)/t14-,17+/m1/s1
• InChIKey: FDQTTWOXWXVZMB-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.907809
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.81158715
• LogD (pH = 7.4): -0.06539712
• Log P: -0.030590126
• 摩尔折射率: 104.1397 cm^3
• 极化性: 39.482517 Å^3
• 极化表面积: 86.26 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: 2
• Log P: -0.25
• LOG S: -3.01
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 7