(2S,4R)-4-cycloheptaneamido-N-ethyl-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 689101
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)C2CCCCCC2)C1)Cc1nc[nH]c1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1c[nH]cn1)NC(=O)C1CCCCCC1
• InChI: InChI=1S/C19H31N5O2/c1-2-21-19(26)17-9-15(11-24(17)12-16-10-20-13-22-16)23-18(25)14-7-5-3-4-6-8-14/h10,13-15,17H,2-9,11-12H2,1H3,(H,20,22)(H,21,26)(H,23,25)/t15-,17+/m1/s1
• InChIKey: IVJWJAYHGKHEJD-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-cycloheptaneamido-N-ethyl-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-cycloheptaneamido-N-ethyl-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(cycloheptylcarbonyl)amino]-N-ethyl-1-(1H-imidazol-4-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.905852
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.13128257
• LogD (pH = 7.4): 0.8370987
• Log P: 0.86926097
• 摩尔折射率: 100.0941 cm^3
• 极化性: 39.102894 Å^3
• 极化表面积: 90.12 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: 3
• Log P: 0.11
• LOG S: -3.24
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6