4-(1-{[(4-phenyloxan-4-yl)methyl]carbamoyl}-6-azaspiro[2.5]octane-6-carbonyl)pyridin-1-ium-1-olate

• ChemBase编号: 597775
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCOCC1)CCN(C(=O)c1cc[n+]([O-])cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cc[n+](cc1)[O-])NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C26H31N3O4/c30-23(27-19-26(10-16-33-17-11-26)21-4-2-1-3-5-21)22-18-25(22)8-14-28(15-9-25)24(31)20-6-12-29(32)13-7-20/h1-7,12-13,22H,8-11,14-19H2,(H,27,30)
• InChIKey: MEUWTYCFMIEZMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[(4-phenyloxan-4-yl)methyl]carbamoyl}-6-azaspiro[2.5]octane-6-carbonyl)pyridin-1-ium-1-olate
• IUPAC传统名: 4-(1-{[(4-phenyloxan-4-yl)methyl]carbamoyl}-6-azaspiro[2.5]octane-6-carbonyl)pyridin-1-ium-1-olate
• 别名: 6-(1-oxidoisonicotinoyl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.203122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34018004
• LogD (pH = 7.4): 0.3401849
• Log P: 0.34018496
• 摩尔折射率: 126.1941 cm^3
• 极化性: 47.82744 Å^3
• 极化表面积: 85.58 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: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -4.52
• 极化表面积: 85.58 Å^2
• 可自由旋转的化学键: 5