8-(cyclopentylmethyl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 752147
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)CC2(C1)CCN(CC1CCCC1)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)CC1CCCC1
• InChI: InChI=1S/C22H32N2O2/c1-26-20-8-4-7-19(13-20)16-24-17-22(14-21(24)25)9-11-23(12-10-22)15-18-5-2-3-6-18/h4,7-8,13,18H,2-3,5-6,9-12,14-17H2,1H3
• InChIKey: BYOICCPFARHDAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(cyclopentylmethyl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(cyclopentylmethyl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(cyclopentylmethyl)-2-(3-methoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.59974724
• LogD (pH = 7.4): 0.24892429
• Log P: 2.8666606
• 摩尔折射率: 104.769 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: 3.89
• LOG S: -5.12
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5