4-(3-hydroxypropanoyl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 564559
• 分子式: C16H29N3O4
• 平均质量: 327.41916
• 单一同位素质量: 327.21580642
• SMILES: N1(C(=O)CCO)CC2(N(CC1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)C(=O)CCO
• InChI: InChI=1S/C16H29N3O4/c1-17-8-9-19(15(22)4-11-20)13-16(17)5-3-14(21)18(7-6-16)10-12-23-2/h20H,3-13H2,1-2H3
• InChIKey: SSSPCHDDQJKNJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxypropanoyl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(3-hydroxypropanoyl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(3-hydroxypropanoyl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 15.771116
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.078998
• LogD (pH = 7.4): -2.3594513
• Log P: -1.8469901
• 摩尔折射率: 87.3653 cm^3
• 极化性: 34.048443 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.35
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5