4-[(5-chlorothiophen-2-yl)methyl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 766762
• 分子式: C18H28ClN3O2S
• 平均质量: 385.95182
• 单一同位素质量: 385.15907583
• SMILES: C12(N(CCN(C1)Cc1sc(cc1)Cl)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(s1)Cl
• InChI: InChI=1S/C18H28ClN3O2S/c1-20-9-10-21(13-15-3-4-16(19)25-15)14-18(20)6-5-17(23)22(8-7-18)11-12-24-2/h3-4H,5-14H2,1-2H3
• InChIKey: DHRBFRIGYGCLHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-chlorothiophen-2-yl)methyl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(5-chlorothiophen-2-yl)methyl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(5-chloro-2-thienyl)methyl]-9-(2-methoxyethyl)-1-methyl-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): -0.8767049
• LogD (pH = 7.4): 0.88902026
• Log P: 1.913746
• 摩尔折射率: 102.1597 cm^3
• 极化性: 40.208496 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.39
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5