3-{1-[(3,3-diphenylpropyl)carbamoyl]-6-azaspiro[2.5]octane-6-carbonyl}pyridin-1-ium-1-olate

• ChemBase编号: 724815
• 分子式: C29H31N3O3
• 平均质量: 469.57474
• 单一同位素质量: 469.23654187
• SMILES: C12(C(C1)C(=O)NCCC(c1ccccc1)c1ccccc1)CCN(C(=O)c1c[n+]([O-])ccc1)CC2
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N1CCC2(CC1)CC2C(=O)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H31N3O3/c33-27(30-16-13-25(22-8-3-1-4-9-22)23-10-5-2-6-11-23)26-20-29(26)14-18-31(19-15-29)28(34)24-12-7-17-32(35)21-24/h1-12,17,21,25-26H,13-16,18-20H2,(H,30,33)
• InChIKey: COSLHWBJNQGKBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3,3-diphenylpropyl)carbamoyl]-6-azaspiro[2.5]octane-6-carbonyl}pyridin-1-ium-1-olate
• IUPAC传统名: 3-{1-[(3,3-diphenylpropyl)carbamoyl]-6-azaspiro[2.5]octane-6-carbonyl}pyridin-1-ium-1-olate
• 别名: N-(3,3-diphenylpropyl)-6-[(1-oxido-3-pyridinyl)carbonyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.438084
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2851162
• LogD (pH = 7.4): 2.2851193
• Log P: 2.2851193
• 摩尔折射率: 137.0197 cm^3
• 极化性: 51.91715 Å^3
• 极化表面积: 76.35 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: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -7.07
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 7