(2S,4R)-4-cycloheptaneamido-N-ethyl-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 622747
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)C2CCCCCC2)C1)Cc1oc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(o1)C)NC(=O)C1CCCCCC1
• InChI: InChI=1S/C21H33N3O3/c1-3-22-21(26)19-12-17(13-24(19)14-18-11-10-15(2)27-18)23-20(25)16-8-6-4-5-7-9-16/h10-11,16-17,19H,3-9,12-14H2,1-2H3,(H,22,26)(H,23,25)/t17-,19+/m1/s1
• InChIKey: CCSPDLLSHZMOLQ-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-cycloheptaneamido-N-ethyl-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-cycloheptaneamido-N-ethyl-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(cycloheptylcarbonyl)amino]-N-ethyl-1-[(5-methyl-2-furyl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.005681
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1815476
• LogD (pH = 7.4): 2.1210616
• Log P: 2.1660671
• 摩尔折射率: 105.2021 cm^3
• 极化性: 40.914486 Å^3
• 极化表面积: 74.58 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: 2
• Log P: 2.11
• LOG S: -3.74
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6