9-(cyclopropylmethyl)-1-methyl-4-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 480654
• 分子式: C22H35N5O
• 平均质量: 385.5462
• 单一同位素质量: 385.28416077
• SMILES: c1(N2CC3(N(CC2)C)CCN(C(=O)CC3)CC2CC2)nc(nc(c1)C(C)C)C
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C22H35N5O/c1-16(2)19-13-20(24-17(3)23-19)27-12-11-25(4)22(15-27)8-7-21(28)26(10-9-22)14-18-5-6-18/h13,16,18H,5-12,14-15H2,1-4H3
• InChIKey: KTRQEVZUUCPYOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-(6-isopropyl-2-methylpyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-(6-isopropyl-2-methylpyrimidin-4-yl)-1-methyl-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): -0.6686047
• LogD (pH = 7.4): 1.9128606
• Log P: 2.7845798
• 摩尔折射率: 113.4846 cm^3
• 极化性: 43.215076 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: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.41
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4