9-(cyclopropylmethyl)-1-methyl-4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 358485
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(C(=O)CC3)CC2CC2)ncoc1C
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)C(=O)c1ncoc1C
• InChI: InChI=1S/C19H28N4O3/c1-14-17(20-13-26-14)18(25)23-10-9-21(2)19(12-23)6-5-16(24)22(8-7-19)11-15-3-4-15/h13,15H,3-12H2,1-2H3
• InChIKey: HZLRYBAAINHICS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8758299
• LogD (pH = 7.4): -0.3207308
• Log P: -0.057724524
• 摩尔折射率: 98.0198 cm^3
• 极化性: 37.294468 Å^3
• 极化表面积: 69.89 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: 5
• 质子供体: 0
• Log P: -0.03
• LOG S: -3.11
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 3