7-(cyclobutylmethyl)-2-(pyridin-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 406566
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(c2ccncc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)c1ccncc1)CC1CCC1
• InChI: InChI=1S/C18H25N3O/c22-17-18(7-2-11-20(17)13-15-3-1-4-15)8-12-21(14-18)16-5-9-19-10-6-16/h5-6,9-10,15H,1-4,7-8,11-14H2
• InChIKey: BFRJRGAAPMSXHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(pyridin-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(pyridin-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-pyridin-4-yl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0576688
• LogD (pH = 7.4): 1.2023666
• Log P: 2.0406723
• 摩尔折射率: 87.4856 cm^3
• 极化性: 33.525993 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3