N-(3,3-diphenylpropyl)-6-(quinolin-5-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 666249
• 分子式: C33H35N3O
• 平均质量: 489.6505
• 单一同位素质量: 489.27801276
• SMILES: C12(C(C1)C(=O)NCCC(c1ccccc1)c1ccccc1)CCN(Cc1c3c(nccc3)ccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cccc2c1cccn2)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H35N3O/c37-32(35-20-16-28(25-9-3-1-4-10-25)26-11-5-2-6-12-26)30-23-33(30)17-21-36(22-18-33)24-27-13-7-15-31-29(27)14-8-19-34-31/h1-15,19,28,30H,16-18,20-24H2,(H,35,37)
• InChIKey: BBLFJNVCGLAZMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,3-diphenylpropyl)-6-(quinolin-5-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,3-diphenylpropyl)-6-(quinolin-5-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,3-diphenylpropyl)-6-(5-quinolinylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.978413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2878456
• LogD (pH = 7.4): 3.7978723
• Log P: 5.5640078
• 摩尔折射率: 149.4565 cm^3
• 极化性: 59.631584 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.88
• LOG S: -6.67
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8