2-[5-(methoxymethyl)furan-2-carbonyl]-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 404730
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: N1(C(=O)c2oc(cc2)COC)CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C25H34N2O3/c1-19(2)21-7-5-20(6-8-21)15-26-13-4-11-25(17-26)12-14-27(18-25)24(28)23-10-9-22(30-23)16-29-3/h5-10,19H,4,11-18H2,1-3H3
• InChIKey: PSONINOZKIRIDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(methoxymethyl)furan-2-carbonyl]-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(4-isopropylphenyl)methyl]-2-[5-(methoxymethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(4-isopropylbenzyl)-2-[5-(methoxymethyl)-2-furoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5569598
• LogD (pH = 7.4): 2.2321575
• Log P: 3.6445274
• 摩尔折射率: 120.3503 cm^3
• 极化性: 46.082253 Å^3
• 极化表面积: 45.92 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: 0
• Log P: 3.91
• LOG S: -4.76
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4