4-(6-aminopyrimidin-4-yl)-9-(cyclopropylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 731128
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: N1(c2cc(ncn2)N)CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: Nc1ncnc(c1)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C18H28N6O/c1-22-8-9-24(16-10-15(19)20-13-21-16)12-18(22)5-4-17(25)23(7-6-18)11-14-2-3-14/h10,13-14H,2-9,11-12H2,1H3,(H2,19,20,21)
• InChIKey: XXSCRKKBLRYCCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-aminopyrimidin-4-yl)-9-(cyclopropylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(6-aminopyrimidin-4-yl)-9-(cyclopropylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(6-aminopyrimidin-4-yl)-9-(cyclopropylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9592538
• LogD (pH = 7.4): -0.22049867
• Log P: 0.6615026
• 摩尔折射率: 100.0812 cm^3
• 极化性: 37.15076 Å^3
• 极化表面积: 78.59 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: 1
• Log P: 1.27
• LOG S: -2.8
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3