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

• ChemBase编号: 745679
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: C12(C(=O)N(Cc3cc(OC)ccc3)CCC2)CN(CC2CCCC2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)CC1CCCC1
• InChI: InChI=1S/C22H32N2O2/c1-26-20-9-4-8-19(14-20)16-24-12-5-10-22(21(24)25)11-13-23(17-22)15-18-6-2-3-7-18/h4,8-9,14,18H,2-3,5-7,10-13,15-17H2,1H3
• InChIKey: ZWBSJVHJZAXXGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(cyclopentylmethyl)-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(cyclopentylmethyl)-7-(3-methoxybenzyl)-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): -0.11690816
• LogD (pH = 7.4): 0.19616787
• Log P: 3.3785949
• 摩尔折射率: 104.8208 cm^3
• 极化性: 41.018944 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.7
• LOG S: -2.96
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4