N-({8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-3-(3-methylphenyl)benzamide

• ChemBase编号: 368355
• 分子式: C30H34N2O2
• 平均质量: 454.60316
• 单一同位素质量: 454.26202834
• SMILES: C(=O)(c1cc(c2cc(ccc2)C)ccc1)NCC1OC2(CCN(Cc3ccccc3)CC2)CC1
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1
• InChI: InChI=1S/C30H34N2O2/c1-23-7-5-10-25(19-23)26-11-6-12-27(20-26)29(33)31-21-28-13-14-30(34-28)15-17-32(18-16-30)22-24-8-3-2-4-9-24/h2-12,19-20,28H,13-18,21-22H2,1H3,(H,31,33)
• InChIKey: AUFUVIJQBADBAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-3-(3-methylphenyl)benzamide
• IUPAC传统名: N-({8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-3-(3-methylphenyl)benzamide
• 别名: N-[(8-benzyl-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]-3'-methyl-3-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 15.0465555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2891302
• LogD (pH = 7.4): 3.9996643
• Log P: 5.301846
• 摩尔折射率: 138.4185 cm^3
• 极化性: 54.72206 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.94
• LOG S: -7.82
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6