9-(cyclopropylmethyl)-1-methyl-4-(2-methylpyrimidin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 352325
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: N1(c2nc(ncc2)C)CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: Cc1nccc(n1)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C19H29N5O/c1-15-20-9-6-17(21-15)24-12-11-22(2)19(14-24)7-5-18(25)23(10-8-19)13-16-3-4-16/h6,9,16H,3-5,7-8,10-14H2,1-2H3
• InChIKey: LUDCQWORZOCDOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-(2-methylpyrimidin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-(2-methylpyrimidin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-(2-methylpyrimidin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7494909
• LogD (pH = 7.4): 0.5565278
• Log P: 1.3982204
• 摩尔折射率: 99.6917 cm^3
• 极化性: 37.77185 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.96
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3