N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 526898
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: n1[nH]c2c(c1CCC(=O)N[C@H]1[C@H](OCc3ccccc3)CCC1)CCCC2
• Canonical SMILES: O=C(N[C@@H]1CCC[C@H]1OCc1ccccc1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C22H29N3O2/c26-22(14-13-19-17-9-4-5-10-18(17)24-25-19)23-20-11-6-12-21(20)27-15-16-7-2-1-3-8-16/h1-3,7-8,20-21H,4-6,9-15H2,(H,23,26)(H,24,25)/t20-,21-/m1/s1
• InChIKey: KEWFLGZIVZRVEF-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.212126
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5139477
• LogD (pH = 7.4): 3.5141394
• Log P: 3.514142
• 摩尔折射率: 106.6013 cm^3
• 极化性: 40.94979 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 3.51
• LOG S: -4.88
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7