N-[4-(methylsulfanyl)phenyl]-6-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 332557
• 分子式: C26H32N4O2S
• 平均质量: 464.62288
• 单一同位素质量: 464.22459728
• SMILES: C12(C(C1)C(=O)Nc1ccc(SC)cc1)CCN(C(=O)C(N1CCCC1)c1cnccc1)CC2
• Canonical SMILES: CSc1ccc(cc1)NC(=O)C1CC21CCN(CC2)C(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C26H32N4O2S/c1-33-21-8-6-20(7-9-21)28-24(31)22-17-26(22)10-15-30(16-11-26)25(32)23(29-13-2-3-14-29)19-5-4-12-27-18-19/h4-9,12,18,22-23H,2-3,10-11,13-17H2,1H3,(H,28,31)
• InChIKey: PQRBUIOZBVLYPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(methylsulfanyl)phenyl]-6-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[4-(methylsulfanyl)phenyl]-6-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[4-(methylthio)phenyl]-6-[3-pyridinyl(1-pyrrolidinyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.039376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7005522
• LogD (pH = 7.4): 2.3380234
• Log P: 2.6920867
• 摩尔折射率: 134.0699 cm^3
• 极化性: 51.429714 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.28
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5