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

• ChemBase编号: 757310
• 分子式: C19H31N7O2
• 平均质量: 389.49514
• 单一同位素质量: 389.25392327
• SMILES: C1(=O)N(CC2(O1)CCN(c1nc(ncc1)N)CC2)CCN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)CCN1CC2(OC1=O)CCN(CC2)c1ccnc(n1)N)C
• InChI: InChI=1S/C19H31N7O2/c1-23(2)15-4-8-24(13-15)11-12-26-14-19(28-18(26)27)5-9-25(10-6-19)16-3-7-21-17(20)22-16/h3,7,15H,4-6,8-14H2,1-2H3,(H2,20,21,22)
• InChIKey: SGBBWAPBHUQOPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.831089
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.55358
• LogD (pH = 7.4): -2.1234457
• Log P: 0.2128232
• 摩尔折射率: 109.9821 cm^3
• 极化性: 41.232872 Å^3
• 极化表面积: 91.06 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: 1
• Log P: 0.31
• LOG S: -2.61
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 5