2-[2-(1H-imidazol-4-yl)ethyl]-9-{[4-(methylsulfanyl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 643739
• 分子式: C22H30N4OS
• 平均质量: 398.5648
• 单一同位素质量: 398.2140326
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(SC)cc1)CC2)CCc1nc[nH]c1
• Canonical SMILES: CSc1ccc(cc1)CN1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C22H30N4OS/c1-28-20-4-2-18(3-5-20)15-25-12-9-22(10-13-25)8-6-21(27)26(16-22)11-7-19-14-23-17-24-19/h2-5,14,17H,6-13,15-16H2,1H3,(H,23,24)
• InChIKey: VRBZZTLWHVCJHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-{[4-(methylsulfanyl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-{[4-(methylsulfanyl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[4-(methylthio)benzyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3895206
• LogD (pH = 7.4): 1.0791479
• Log P: 2.3518908
• 摩尔折射率: 116.2663 cm^3
• 极化性: 44.99547 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -4.03
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6