7-(oxan-4-yl)-2-[2-(pyridin-3-yloxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 570754
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(C(=O)COc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCOCC1)COc1cccnc1
• InChI: InChI=1S/C20H27N3O4/c24-18(14-27-17-3-1-8-21-13-17)22-10-7-20(15-22)6-2-9-23(19(20)25)16-4-11-26-12-5-16/h1,3,8,13,16H,2,4-7,9-12,14-15H2
• InChIKey: GCABBALFGHKEPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(oxan-4-yl)-2-[2-(pyridin-3-yloxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(oxan-4-yl)-2-[2-(pyridin-3-yloxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(pyridin-3-yloxy)acetyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.574139
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.43627173
• LogD (pH = 7.4): -0.37151825
• Log P: -0.3706099
• 摩尔折射率: 99.1529 cm^3
• 极化性: 38.696323 Å^3

Provided by Chembridge

• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.45