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

• ChemBase编号: 495944
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)CC2(C1)CCN(CC1OCCCC1)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)CC1CCCCO1
• InChI: InChI=1S/C22H32N2O3/c1-26-19-7-4-5-18(13-19)15-24-17-22(14-21(24)25)8-10-23(11-9-22)16-20-6-2-3-12-27-20/h4-5,7,13,20H,2-3,6,8-12,14-17H2,1H3
• InChIKey: XQPPNXIUDQLPCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-8-(oxan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-8-(oxan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxybenzyl)-8-(tetrahydro-2H-pyran-2-ylmethyl)-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): -1.1500047
• LogD (pH = 7.4): 0.43466982
• Log P: 2.0601037
• 摩尔折射率: 106.4807 cm^3
• 极化性: 41.706104 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: 2.43
• LOG S: -3.99
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5