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

• ChemBase编号: 673570
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: C1(=O)N(CC2(O1)CCN(c1ncccn1)CC2)CCN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)CCN1CC2(OC1=O)CCN(CC2)c1ncccn1)C
• InChI: InChI=1S/C19H30N6O2/c1-22(2)16-4-9-23(14-16)12-13-25-15-19(27-18(25)26)5-10-24(11-6-19)17-20-7-3-8-21-17/h3,7-8,16H,4-6,9-15H2,1-2H3
• InChIKey: GAEKEHBKVKIOAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(pyrimidin-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(pyrimidin-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-pyrimidin-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.0048778
• LogD (pH = 7.4): -1.6407864
• Log P: 0.4472916
• 摩尔折射率: 104.9682 cm^3
• 极化性: 40.08634 Å^3
• 极化表面积: 65.04 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: 6
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.09
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5