9-(2-methoxyethyl)-1-methyl-4-(pent-2-yn-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 471831
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: C12(N(CCN(C1)CC#CCC)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CC#CCC)CCN2C
• InChI: InChI=1S/C18H31N3O2/c1-4-5-6-10-20-13-12-19(2)18(16-20)8-7-17(22)21(11-9-18)14-15-23-3/h4,7-16H2,1-3H3
• InChIKey: USHMLVAKHQLWOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxyethyl)-1-methyl-4-(pent-2-yn-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-methoxyethyl)-1-methyl-4-(pent-2-yn-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-methoxyethyl)-1-methyl-4-pent-2-yn-1-yl-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): -2.0991023
• LogD (pH = 7.4): -0.43809137
• Log P: 1.0154327
• 摩尔折射率: 94.3745 cm^3
• 极化性: 36.28005 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.67
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6