2-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 684102
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n1c(nc(cc1N1CC2(C(=O)N(CCC2)CCC)CC1)C)N(C)C
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)c1cc(C)nc(n1)N(C)C
• InChI: InChI=1S/C18H29N5O/c1-5-9-22-10-6-7-18(16(22)24)8-11-23(13-18)15-12-14(2)19-17(20-15)21(3)4/h12H,5-11,13H2,1-4H3
• InChIKey: XNUHVNJFSNVBSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[2-(dimethylamino)-6-methyl-4-pyrimidinyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7458991
• LogD (pH = 7.4): 2.0271368
• Log P: 2.5016763
• 摩尔折射率: 98.316 cm^3
• 极化性: 36.272537 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.13
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4