6-{[4-(2-hydroxyethoxy)phenyl]methyl}-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 377385
• 分子式: C29H38N2O3
• 平均质量: 462.62362
• 单一同位素质量: 462.28824309
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(Cc1ccc(cc1)OCCO)CC2
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC2(CC1)CC2C(=O)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C29H38N2O3/c32-18-19-34-25-10-8-23(9-11-25)21-31-16-14-28(15-17-31)20-26(28)27(33)30-22-29(12-4-5-13-29)24-6-2-1-3-7-24/h1-3,6-11,26,32H,4-5,12-22H2,(H,30,33)
• InChIKey: DDNWYVLYMLKAKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(2-hydroxyethoxy)phenyl]methyl}-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-{[4-(2-hydroxyethoxy)phenyl]methyl}-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[4-(2-hydroxyethoxy)benzyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.032289
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.95702446
• LogD (pH = 7.4): 2.7017121
• Log P: 3.8615732
• 摩尔折射率: 135.3156 cm^3
• 极化性: 53.07794 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.77
• LOG S: -4.42
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9