N-[(4-phenyloxan-4-yl)methyl]-6-(5-propyl-1,2-oxazole-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 331818
• 分子式: C27H35N3O4
• 平均质量: 465.5845
• 单一同位素质量: 465.26275662
• SMILES: c1(noc(c1)CCC)C(=O)N1CCC2(C(C2)C(=O)NCC2(c3ccccc3)CCOCC2)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC2(CC1)CC2C(=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C27H35N3O4/c1-2-6-21-17-23(29-34-21)25(32)30-13-9-26(10-14-30)18-22(26)24(31)28-19-27(11-15-33-16-12-27)20-7-4-3-5-8-20/h3-5,7-8,17,22H,2,6,9-16,18-19H2,1H3,(H,28,31)
• InChIKey: PIPAYUVXYMGRAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-phenyloxan-4-yl)methyl]-6-(5-propyl-1,2-oxazole-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[(4-phenyloxan-4-yl)methyl]-6-(5-propyl-1,2-oxazole-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-6-[(5-propyl-3-isoxazolyl)carbonyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.159576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7350616
• LogD (pH = 7.4): 2.7350624
• Log P: 2.7350624
• 摩尔折射率: 130.3834 cm^3
• 极化性: 49.70759 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -5.09
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5