8-(6-methylpyridin-2-yl)-1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-1,8-diazaspiro[4.5]decane

• ChemBase编号: 591011
• 分子式: C22H31N5
• 平均质量: 365.51504
• 单一同位素质量: 365.25794602
• SMILES: N1(C2(CCN(c3nc(ccc3)C)CC2)CCC1)Cc1cnc(nc1)C(C)C
• Canonical SMILES: Cc1cccc(n1)N1CCC2(CC1)CCCN2Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C22H31N5/c1-17(2)21-23-14-19(15-24-21)16-27-11-5-8-22(27)9-12-26(13-10-22)20-7-4-6-18(3)25-20/h4,6-7,14-15,17H,5,8-13,16H2,1-3H3
• InChIKey: BRSODSCXTVJISP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-methylpyridin-2-yl)-1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(2-isopropylpyrimidin-5-yl)methyl]-8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decane
• 别名: 1-[(2-isopropyl-5-pyrimidinyl)methyl]-8-(6-methyl-2-pyridinyl)-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9369703
• LogD (pH = 7.4): 2.0546052
• Log P: 3.4763284
• 摩尔折射率: 111.2191 cm^3
• 极化性: 42.236206 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.9
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4