7-(2-methoxyethyl)-2-[(2-methyl-1-benzothiophen-3-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 771473
• 分子式: C21H30N2OS
• 平均质量: 358.5407
• 单一同位素质量: 358.20788459
• SMILES: c1(c(sc2c1cccc2)C)CN1CC2(CN(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1)CCN(C2)Cc1c(C)sc2c1cccc2
• InChI: InChI=1S/C21H30N2OS/c1-17-19(18-6-3-4-7-20(18)25-17)14-23-11-9-21(16-23)8-5-10-22(15-21)12-13-24-2/h3-4,6-7H,5,8-16H2,1-2H3
• InChIKey: ZKPYDRZQFHGEHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-[(2-methyl-1-benzothiophen-3-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(2-methoxyethyl)-2-[(2-methyl-1-benzothiophen-3-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-methoxyethyl)-2-[(2-methyl-1-benzothien-3-yl)methyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6422955
• LogD (pH = 7.4): 0.69717485
• Log P: 3.937335
• 摩尔折射率: 106.8222 cm^3
• 极化性: 42.672398 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 4.57
• LOG S: -1.75
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4