7-(cyclobutylmethyl)-2-[3-(pyridin-2-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 687386
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)CCc2ncccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCC1)CCc1ccccn1
• InChI: InChI=1S/C21H29N3O2/c25-19(9-8-18-7-1-2-12-22-18)24-14-11-21(16-24)10-4-13-23(20(21)26)15-17-5-3-6-17/h1-2,7,12,17H,3-6,8-11,13-16H2
• InChIKey: UIOKCWMYEKMTGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[3-(pyridin-2-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[3-(pyridin-2-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-(3-pyridin-2-ylpropanoyl)-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): 1.48311
• LogD (pH = 7.4): 1.5286556
• Log P: 1.5292708
• 摩尔折射率: 100.1574 cm^3
• 极化性: 39.125168 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.99
• LOG S: -2.19
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5