7-[(3-methoxyphenyl)methyl]-2-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 493240
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C12(C(=O)N(Cc3cc(OC)ccc3)CCC2)CN(Cc2oc(cc2)C)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)Cc1ccc(o1)C
• InChI: InChI=1S/C22H28N2O3/c1-17-7-8-20(27-17)15-23-12-10-22(16-23)9-4-11-24(21(22)25)14-18-5-3-6-19(13-18)26-2/h3,5-8,13H,4,9-12,14-16H2,1-2H3
• InChIKey: QUAIQHUXJMVCIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methoxyphenyl)methyl]-2-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3-methoxyphenyl)methyl]-2-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methoxybenzyl)-2-[(5-methyl-2-furyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6314271
• LogD (pH = 7.4): 0.7983912
• Log P: 2.6931615
• 摩尔折射率: 105.83 cm^3
• 极化性: 40.75586 Å^3

Provided by Chembridge

• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -2.69