6-({4-[methyl(phenyl)amino]phenyl}methyl)-N-(pyridin-3-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 348501
• 分子式: C28H32N4O
• 平均质量: 440.57988
• 单一同位素质量: 440.25761166
• SMILES: C12(C(C1)C(=O)NCc1cnccc1)CCN(Cc1ccc(N(c3ccccc3)C)cc1)CC2
• Canonical SMILES: CN(c1ccccc1)c1ccc(cc1)CN1CCC2(CC1)CC2C(=O)NCc1cccnc1
• InChI: InChI=1S/C28H32N4O/c1-31(24-7-3-2-4-8-24)25-11-9-22(10-12-25)21-32-16-13-28(14-17-32)18-26(28)27(33)30-20-23-6-5-15-29-19-23/h2-12,15,19,26H,13-14,16-18,20-21H2,1H3,(H,30,33)
• InChIKey: YVQUUTRAFWUAFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({4-[methyl(phenyl)amino]phenyl}methyl)-N-(pyridin-3-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-({4-[methyl(phenyl)amino]phenyl}methyl)-N-(pyridin-3-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-{4-[methyl(phenyl)amino]benzyl}-N-(3-pyridinylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.3874445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5075536
• LogD (pH = 7.4): 2.2362025
• Log P: 3.6982296
• 摩尔折射率: 132.7616 cm^3
• 极化性: 51.31473 Å^3
• 极化表面积: 48.47 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: 3.54
• LOG S: -5.14
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7