N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 502573
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: [C@@H]1(N(C[C@@H](NC(=O)c2cc3ncn(c3cc2)C)C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1ccc2c(c1)ncn2C)CC
• InChI: InChI=1S/C19H27N5O2/c1-5-24(6-2)19(26)17-10-14(11-22(17)3)21-18(25)13-7-8-16-15(9-13)20-12-23(16)4/h7-9,12,14,17H,5-6,10-11H2,1-4H3,(H,21,25)/t14-,17-/m0/s1
• InChIKey: VOGTYHQMFQETNU-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: N-{(3S,5S)-5-[(diethylamino)carbonyl]-1-methylpyrrolidin-3-yl}-1-methyl-1H-benzimidazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.731793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.89017105
• LogD (pH = 7.4): 0.45234168
• Log P: 0.5683078
• 摩尔折射率: 101.3687 cm^3
• 极化性: 39.659866 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 0.02
• LOG S: -3.13
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5