N-[4-(methylsulfanyl)phenyl]-6-(quinolin-4-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 454655
• 分子式: C25H27N3OS
• 平均质量: 417.56638
• 单一同位素质量: 417.1874835
• SMILES: C12(C(C1)C(=O)Nc1ccc(SC)cc1)CCN(Cc1c3c(ncc1)cccc3)CC2
• Canonical SMILES: CSc1ccc(cc1)NC(=O)C1CC21CCN(CC2)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C25H27N3OS/c1-30-20-8-6-19(7-9-20)27-24(29)22-16-25(22)11-14-28(15-12-25)17-18-10-13-26-23-5-3-2-4-21(18)23/h2-10,13,22H,11-12,14-17H2,1H3,(H,27,29)
• InChIKey: MTOHNEQYWOOMPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(methylsulfanyl)phenyl]-6-(quinolin-4-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[4-(methylsulfanyl)phenyl]-6-(quinolin-4-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[4-(methylthio)phenyl]-6-(4-quinolinylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.039381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0851963
• LogD (pH = 7.4): 2.6341615
• Log P: 4.3312674
• 摩尔折射率: 125.1616 cm^3
• 极化性: 49.315777 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 3.76
• LOG S: -5.34
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4