6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 846756
• 分子式: C29H36N2O3
• 平均质量: 460.60774
• 单一同位素质量: 460.27259302
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCOCC1)CCN(Cc1cc3c(OCC3)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc2c(c1)CCO2)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C29H36N2O3/c32-27(30-21-29(11-16-33-17-12-29)24-4-2-1-3-5-24)25-19-28(25)9-13-31(14-10-28)20-22-6-7-26-23(18-22)8-15-34-26/h1-7,18,25H,8-17,19-21H2,(H,30,32)
• InChIKey: IPUOISHEAOTEFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.771404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4316858
• LogD (pH = 7.4): 2.1745493
• Log P: 3.3436358
• 摩尔折射率: 134.4824 cm^3
• 极化性: 52.339485 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.6
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6