N-(3-phenylpropyl)-6-(pyridin-3-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 524055
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: C12(C(C1)C(=O)NCCCc1ccccc1)CCN(Cc1cnccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cccnc1)NCCCc1ccccc1
• InChI: InChI=1S/C23H29N3O/c27-22(25-13-5-8-19-6-2-1-3-7-19)21-16-23(21)10-14-26(15-11-23)18-20-9-4-12-24-17-20/h1-4,6-7,9,12,17,21H,5,8,10-11,13-16,18H2,(H,25,27)
• InChIKey: VOAMDYORRWVIOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-phenylpropyl)-6-(pyridin-3-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3-phenylpropyl)-6-(pyridin-3-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3-phenylpropyl)-6-(3-pyridinylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.753708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.06481271
• LogD (pH = 7.4): 1.8376329
• Log P: 2.7678576
• 摩尔折射率: 108.7347 cm^3
• 极化性: 42.417538 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.76
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7