9-(2-methoxyethyl)-1-methyl-4-(piperidine-1-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 847554
• 分子式: C19H34N4O3
• 平均质量: 366.49826
• 单一同位素质量: 366.26309097
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CCOC)N1CCCCC1
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H34N4O3/c1-20-12-13-23(18(25)22-9-4-3-5-10-22)16-19(20)7-6-17(24)21(11-8-19)14-15-26-2/h3-16H2,1-2H3
• InChIKey: NJLSFRRVJBJRLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxyethyl)-1-methyl-4-(piperidine-1-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-methoxyethyl)-1-methyl-4-(piperidine-1-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-methoxyethyl)-1-methyl-4-(piperidin-1-ylcarbonyl)-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): -2.4389532
• LogD (pH = 7.4): -0.74761415
• Log P: -0.30258206
• 摩尔折射率: 101.5758 cm^3
• 极化性: 39.33313 Å^3
• 极化表面积: 56.33 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: 1.45
• LOG S: -3.11
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3