(2S,4R)-N-ethyl-4-[3-(2-ethyl-1H-1,3-benzodiazol-1-yl)propanamido]-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 320522
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(c(nc2c1cccc2)CC)CCC(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C)NC(=O)CCn1c(CC)nc2c1cccc2
• InChI: InChI=1S/C20H29N5O2/c1-4-18-23-15-8-6-7-9-16(15)25(18)11-10-19(26)22-14-12-17(24(3)13-14)20(27)21-5-2/h6-9,14,17H,4-5,10-13H2,1-3H3,(H,21,27)(H,22,26)/t14-,17+/m1/s1
• InChIKey: UOLIGCDDPLTTPK-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-[3-(2-ethyl-1H-1,3-benzodiazol-1-yl)propanamido]-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-[3-(2-ethyl-1,3-benzodiazol-1-yl)propanamido]-1-methylpyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-4-{[3-(2-ethyl-1H-benzimidazol-1-yl)propanoyl]amino}-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.318326
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1032354
• LogD (pH = 7.4): 0.741451
• Log P: 0.86883754
• 摩尔折射率: 104.3188 cm^3
• 极化性: 41.717636 Å^3
• 极化表面积: 79.26 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: 0.9
• LOG S: -2.68
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7