9-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 423657
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(ncc(CN2CCC3(CN(C(=O)CC3)CCCO)CC2)cn1)N(C)C
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2cnc(nc2)N(C)C)CCC1=O
• InChI: InChI=1S/C19H31N5O2/c1-22(2)18-20-12-16(13-21-18)14-23-9-6-19(7-10-23)5-4-17(26)24(15-19)8-3-11-25/h12-13,25H,3-11,14-15H2,1-2H3
• InChIKey: UVKPNKSUCMBNPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4491751
• LogD (pH = 7.4): -0.6834229
• Log P: 0.032363173
• 摩尔折射率: 103.9594 cm^3
• 极化性: 39.20505 Å^3
• 极化表面积: 72.8 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: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.17
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6