6-(3-phenylbutyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 369377
• 分子式: C30H40N2O2
• 平均质量: 460.6508
• 单一同位素质量: 460.30897853
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCOCC1)CCN(CC2)CCC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)CCN1CCC2(CC1)CC2C(=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C30H40N2O2/c1-24(25-8-4-2-5-9-25)12-17-32-18-13-29(14-19-32)22-27(29)28(33)31-23-30(15-20-34-21-16-30)26-10-6-3-7-11-26/h2-11,24,27H,12-23H2,1H3,(H,31,33)
• InChIKey: WCAZGJFCYQJIGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-phenylbutyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(3-phenylbutyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(3-phenylbutyl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.83308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.077312
• LogD (pH = 7.4): 2.29761
• Log P: 4.4816675
• 摩尔折射率: 138.6142 cm^3
• 极化性: 54.26516 Å^3
• 极化表面积: 41.57 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: -4.3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8