6-(oxolane-2-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 535830
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(C(=O)C1OCCC1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)C1CCCO1)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C25H34N2O3/c28-22(26-18-25(10-4-5-11-25)19-7-2-1-3-8-19)20-17-24(20)12-14-27(15-13-24)23(29)21-9-6-16-30-21/h1-3,7-8,20-21H,4-6,9-18H2,(H,26,28)
• InChIKey: TZYMYWJAGYEUSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(oxolane-2-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(oxolane-2-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[(1-phenylcyclopentyl)methyl]-6-(tetrahydro-2-furanylcarbonyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.655007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.655399
• LogD (pH = 7.4): 2.6553998
• Log P: 2.6553998
• 摩尔折射率: 115.9584 cm^3
• 极化性: 45.51086 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.11
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5