2-methyl-8-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 668174
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cnc(nc1)NCC1OCCC1)CC2)C
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C19H29N5O2/c1-23-14-19(9-17(23)25)4-6-24(7-5-19)13-15-10-20-18(21-11-15)22-12-16-3-2-8-26-16/h10-11,16H,2-9,12-14H2,1H3,(H,20,21,22)
• InChIKey: KJWSKNNPTONXLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-({2-[(tetrahydro-2-furanylmethyl)amino]-5-pyrimidinyl}methyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.629159
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3540702
• LogD (pH = 7.4): -0.6067399
• Log P: 0.0012600783
• 摩尔折射率: 102.2206 cm^3
• 极化性: 38.553825 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.9
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5