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

• ChemBase编号: 551718
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)CCc2ncccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)CCc1ccccn1
• InChI: InChI=1S/C20H27N3O2/c24-18(8-7-17-4-1-2-11-21-17)23-13-10-20(15-23)9-3-12-22(19(20)25)14-16-5-6-16/h1-2,4,11,16H,3,5-10,12-15H2
• InChIKey: NGHKSEWJNFPKCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[3-(pyridin-2-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[3-(pyridin-2-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-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): 1.0385413
• LogD (pH = 7.4): 1.0840869
• Log P: 1.0847021
• 摩尔折射率: 95.5564 cm^3
• 极化性: 37.285187 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: 1.43
• LOG S: -1.61
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5