2-[3-(1-methylcyclopropyl)propanoyl]-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 768003
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C12(C(=O)N(Cc3cnccc3)CCC2)CN(C(=O)CCC2(CC2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)Cc1cccnc1)CCC1(C)CC1
• InChI: InChI=1S/C21H29N3O2/c1-20(8-9-20)7-5-18(25)24-13-10-21(16-24)6-3-12-23(19(21)26)15-17-4-2-11-22-14-17/h2,4,11,14H,3,5-10,12-13,15-16H2,1H3
• InChIKey: IVMBVADRVSMLJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1-methylcyclopropyl)propanoyl]-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[3-(1-methylcyclopropyl)propanoyl]-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[3-(1-methylcyclopropyl)propanoyl]-7-(3-pyridinylmethyl)-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): 1.5165118
• LogD (pH = 7.4): 1.5877774
• Log P: 1.5887871
• 摩尔折射率: 100.3783 cm^3
• 极化性: 39.12267 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: 1.17
• LOG S: -3.01
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5