2-methyl-8-{[3-(morpholin-4-ylmethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 852110
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cc(CN3CCOCC3)ccc1)CC2)C
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)Cc1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C21H31N3O2/c1-22-17-21(14-20(22)25)5-7-23(8-6-21)15-18-3-2-4-19(13-18)16-24-9-11-26-12-10-24/h2-4,13H,5-12,14-17H2,1H3
• InChIKey: HGEGWOZRGCMULN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{[3-(morpholin-4-ylmethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-{[3-(morpholin-4-ylmethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-[3-(4-morpholinylmethyl)benzyl]-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): -3.1752872
• LogD (pH = 7.4): -0.4746106
• Log P: 1.0775136
• 摩尔折射率: 104.779 cm^3
• 极化性: 40.71359 Å^3
• 极化表面积: 36.02 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: 0.68
• LOG S: -2.39
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4