6-[2-(cyclohex-1-en-1-yl)acetyl]-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 325632
• 分子式: C28H38N2O3
• 平均质量: 450.61292
• 单一同位素质量: 450.28824309
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCOCC1)CCN(C(=O)CC1=CCCCC1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)CC1=CCCCC1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C28H38N2O3/c31-25(19-22-7-3-1-4-8-22)30-15-11-27(12-16-30)20-24(27)26(32)29-21-28(13-17-33-18-14-28)23-9-5-2-6-10-23/h2,5-7,9-10,24H,1,3-4,8,11-21H2,(H,29,32)
• InChIKey: OJDLNJAXTYBERP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.667751
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8603628
• LogD (pH = 7.4): 2.8603642
• Log P: 2.8603642
• 摩尔折射率: 130.9955 cm^3
• 极化性: 50.794495 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -5.12
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6