N-(3,3-diphenylpropyl)-6-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 471094
• 分子式: C30H35N3O
• 平均质量: 453.6184
• 单一同位素质量: 453.27801276
• SMILES: C12(C(C1)C(=O)NCCC(c1ccccc1)c1ccccc1)CCN(Cc1nc(ccc1)C)CC2
• Canonical SMILES: Cc1cccc(n1)CN1CCC2(CC1)CC2C(=O)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H35N3O/c1-23-9-8-14-26(32-23)22-33-19-16-30(17-20-33)21-28(30)29(34)31-18-15-27(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-14,27-28H,15-22H2,1H3,(H,31,34)
• InChIKey: AJSLKWCFUGWOGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,3-diphenylpropyl)-6-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,3-diphenylpropyl)-6-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,3-diphenylpropyl)-6-[(6-methyl-2-pyridinyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.736481
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.307286
• LogD (pH = 7.4): 3.9840167
• Log P: 4.4015226
• 摩尔折射率: 137.4476 cm^3
• 极化性: 53.808895 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.99
• LOG S: -6.01
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8