3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 619790
• 分子式: C21H38N4O3
• 平均质量: 394.55142
• 单一同位素质量: 394.2943911
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C1CCOCC1)CCCN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)CCCN1CC2(OC1=O)CCN(CC2)C1CCOCC1)C
• InChI: InChI=1S/C21H38N4O3/c1-22(2)19-4-11-23(16-19)9-3-10-25-17-21(28-20(25)26)7-12-24(13-8-21)18-5-14-27-15-6-18/h18-19H,3-17H2,1-2H3
• InChIKey: OBHGDILKQAFTIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-(tetrahydro-2H-pyran-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -7.1207337
• LogD (pH = 7.4): -4.312547
• Log P: -0.17795841
• 摩尔折射率: 111.2003 cm^3
• 极化性: 43.669827 Å^3
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.37
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 6