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

• ChemBase编号: 565241
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CC2(C1)CCN(CC1COCC1)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)CC1COCC1
• InChI: InChI=1S/C21H30N2O3/c1-25-19-4-2-3-17(11-19)14-23-16-21(12-20(23)24)6-8-22(9-7-21)13-18-5-10-26-15-18/h2-4,11,18H,5-10,12-16H2,1H3
• InChIKey: HABZIUNNKJTAOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2197826
• LogD (pH = 7.4): -1.1407533
• Log P: 1.2157209
• 摩尔折射率: 102.2187 cm^3
• 极化性: 39.864742 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.4
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5