7-(2-hydroxyethyl)-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 783537
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: c1(sc2c(c1)CCCC2)C(=O)N1CC2(C(=O)N(CCC2)CCO)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C19H26N2O3S/c22-11-10-20-8-3-6-19(18(20)24)7-9-21(13-19)17(23)16-12-14-4-1-2-5-15(14)25-16/h12,22H,1-11,13H2
• InChIKey: ZIANQNXFAXQJBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0306199
• LogD (pH = 7.4): 2.0306203
• Log P: 2.0306203
• 摩尔折射率: 98.1452 cm^3
• 极化性: 37.141773 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.45
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3