2-(3-methoxypropyl)-8-[4-methyl-6-(methylamino)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 640762
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(nc(cc(n1)C)NC)N1CC2(CN(C(=O)CC2)CCCOC)CCC1
• Canonical SMILES: COCCCN1CC2(CCCN(C2)c2nc(C)cc(n2)NC)CCC1=O
• InChI: InChI=1S/C19H31N5O2/c1-15-12-16(20-2)22-18(21-15)24-9-4-7-19(14-24)8-6-17(25)23(13-19)10-5-11-26-3/h12H,4-11,13-14H2,1-3H3,(H,20,21,22)
• InChIKey: DXFZWDGYTFCJOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-8-[4-methyl-6-(methylamino)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-8-[4-methyl-6-(methylamino)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methoxypropyl)-8-[4-methyl-6-(methylamino)-2-pyrimidinyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.69217
• LogD (pH = 7.4): 0.5623834
• Log P: 1.0886062
• 摩尔折射率: 105.1127 cm^3
• 极化性: 38.819206 Å^3
• 极化表面积: 70.59 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.36
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6