6-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 386944
• 分子式: C30H36N2O4
• 平均质量: 488.61784
• 单一同位素质量: 488.26750764
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(C(=O)CCc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)NCC1(CCCC1)c1ccccc1)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H36N2O4/c33-27(11-9-22-8-10-25-26(18-22)36-21-35-25)32-16-14-29(15-17-32)19-24(29)28(34)31-20-30(12-4-5-13-30)23-6-2-1-3-7-23/h1-3,6-8,10,18,24H,4-5,9,11-17,19-21H2,(H,31,34)
• InChIKey: OXERGODZLBQELI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[3-(1,3-benzodioxol-5-yl)propanoyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.85263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.113909
• LogD (pH = 7.4): 4.1139097
• Log P: 4.1139097
• 摩尔折射率: 137.3085 cm^3
• 极化性: 53.920513 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -5.74
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7