9-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 703791
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n1c(nc(cc1N1CCC2(CN(C(=O)CC2)CCCO)CC1)C)N(C)C
• Canonical SMILES: OCCCN1CC2(CCN(CC2)c2cc(C)nc(n2)N(C)C)CCC1=O
• InChI: InChI=1S/C19H31N5O2/c1-15-13-16(21-18(20-15)22(2)3)23-10-7-19(8-11-23)6-5-17(26)24(14-19)9-4-12-25/h13,25H,4-12,14H2,1-3H3
• InChIKey: QJBWKLAVAQZCTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-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): -0.8341516
• LogD (pH = 7.4): 0.44412255
• Log P: 0.92483795
• 摩尔折射率: 104.7503 cm^3
• 极化性: 38.747604 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.34
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5