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

• ChemBase编号: 365397
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C1COCC1)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)C1COCC1
• InChI: InChI=1S/C21H28N2O4/c1-26-18-4-2-3-16(11-18)13-23-15-21(12-19(23)24)6-8-22(9-7-21)20(25)17-5-10-27-14-17/h2-4,11,17H,5-10,12-15H2,1H3
• InChIKey: QMWPDJOPQHOBEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-8-(oxolane-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-8-(oxolane-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxybenzyl)-8-(tetrahydro-3-furanylcarbonyl)-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): 0.5561846
• LogD (pH = 7.4): 0.55618495
• Log P: 0.55618495
• 摩尔折射率: 101.8919 cm^3
• 极化性: 39.56567 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.8
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4