7-(cyclohexylmethyl)-2-{[5-(methoxymethyl)furan-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 529609
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C12(C(=O)N(CC3CCCCC3)CCC2)CN(Cc2oc(cc2)COC)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CCC2(C1)CCCN(C2=O)CC1CCCCC1
• InChI: InChI=1S/C22H34N2O3/c1-26-16-20-9-8-19(27-20)15-23-13-11-22(17-23)10-5-12-24(21(22)25)14-18-6-3-2-4-7-18/h8-9,18H,2-7,10-17H2,1H3
• InChIKey: HKBWTUAKGGZXJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-{[5-(methoxymethyl)furan-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclohexylmethyl)-2-{[5-(methoxymethyl)furan-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclohexylmethyl)-2-{[5-(methoxymethyl)-2-furyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.36268622
• LogD (pH = 7.4): 1.231999
• Log P: 2.8368595
• 摩尔折射率: 106.7941 cm^3
• 极化性: 41.574654 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: 3.46
• LOG S: -2.74
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5