6-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 400803
• 分子式: C30H35N3O2
• 平均质量: 469.6178
• 单一同位素质量: 469.27292738
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1CCC2(C(C2)C(=O)NCC2(c3ccccc3)CCCC2)CC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cc2ccccc2[nH]c1=O)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C30H35N3O2/c34-27-23(18-22-8-4-5-11-26(22)32-27)20-33-16-14-29(15-17-33)19-25(29)28(35)31-21-30(12-6-7-13-30)24-9-2-1-3-10-24/h1-5,8-11,18,25H,6-7,12-17,19-21H2,(H,31,35)(H,32,34)
• InChIKey: LREWQXZWMDBFGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(2-oxo-1H-quinolin-3-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(2-oxo-1,2-dihydro-3-quinolinyl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.552949
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.320136
• LogD (pH = 7.4): 3.067024
• Log P: 4.215372
• 摩尔折射率: 141.0972 cm^3
• 极化性: 53.932373 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.4
• LOG S: -5.06
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6