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

• ChemBase编号: 838605
• 分子式: C21H39N5O2
• 平均质量: 393.56666
• 单一同位素质量: 393.31037551
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C1CCNCC1)CCCN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)CCCN1CC2(OC1=O)CCN(CC2)C1CCNCC1)C
• InChI: InChI=1S/C21H39N5O2/c1-23(2)19-6-13-24(16-19)11-3-12-26-17-21(28-20(26)27)7-14-25(15-8-21)18-4-9-22-10-5-18/h18-19,22H,3-17H2,1-2H3
• InChIKey: HMCKYSMBEHAURD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-(piperidin-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-(piperidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-piperidin-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: 1
• LogD (pH = 5.5): -9.493687
• LogD (pH = 7.4): -5.895584
• Log P: -0.49538633
• 摩尔折射率: 112.8812 cm^3
• 极化性: 44.499268 Å^3
• 极化表面积: 51.29 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: 1
• Log P: 1.04
• LOG S: -1.95
• 极化表面积: 51.29 Å^2
• 可自由旋转的化学键: 6