N-[2-(cyclohex-1-en-1-yl)ethyl]-6-[2-(pyridin-4-ylsulfanyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 553508
• 分子式: C23H31N3O2S
• 平均质量: 413.57614
• 单一同位素质量: 413.21369825
• SMILES: C12(C(C1)C(=O)NCCC1=CCCCC1)CCN(C(=O)CSc1ccncc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)CSc1ccncc1)NCCC1=CCCCC1
• InChI: InChI=1S/C23H31N3O2S/c27-21(17-29-19-7-11-24-12-8-19)26-14-9-23(10-15-26)16-20(23)22(28)25-13-6-18-4-2-1-3-5-18/h4,7-8,11-12,20H,1-3,5-6,9-10,13-17H2,(H,25,28)
• InChIKey: AKUGDMXBSVDIRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-[2-(pyridin-4-ylsulfanyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-[2-(pyridin-4-ylsulfanyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-6-[(4-pyridinylthio)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.740778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7774138
• LogD (pH = 7.4): 1.8778638
• Log P: 1.8793526
• 摩尔折射率: 118.1031 cm^3
• 极化性: 45.612957 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -4.86
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7