N-(3,3-diphenylpropyl)-6-[2-(2-fluorophenyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 470577
• 分子式: C31H33FN2O2
• 平均质量: 484.6043232
• 单一同位素质量: 484.25260653
• SMILES: C12(C(C1)C(=O)NCCC(c1ccccc1)c1ccccc1)CCN(C(=O)Cc1c(F)cccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)NCCC(c1ccccc1)c1ccccc1)Cc1ccccc1F
• InChI: InChI=1S/C31H33FN2O2/c32-28-14-8-7-13-25(28)21-29(35)34-19-16-31(17-20-34)22-27(31)30(36)33-18-15-26(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-14,26-27H,15-22H2,(H,33,36)
• InChIKey: TUIWCZPVVJDDLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.42387
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.8858156
• LogD (pH = 7.4): 4.885816
• Log P: 4.885816
• 摩尔折射率: 140.1321 cm^3
• 极化性: 54.063465 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.71
• LOG S: -7.35
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8