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

• ChemBase编号: 417269
• 分子式: C29H34N2O4
• 平均质量: 474.59126
• 单一同位素质量: 474.25185758
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCOCC1)CCN(C(=O)C1Oc3c(C1)cccc3)CC2
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)N1CCC2(CC1)CC2C(=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C29H34N2O4/c32-26(30-20-29(12-16-34-17-13-29)22-7-2-1-3-8-22)23-19-28(23)10-14-31(15-11-28)27(33)25-18-21-6-4-5-9-24(21)35-25/h1-9,23,25H,10-20H2,(H,30,32)
• InChIKey: BANIVANSECWJIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.308001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7325876
• LogD (pH = 7.4): 2.7325883
• Log P: 2.7325883
• 摩尔折射率: 133.3852 cm^3
• 极化性: 52.096577 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -4.45
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5