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

• ChemBase编号: 694945
• 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)CC2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)Cc1cccnc1)CC1CCCC1
• InChI: InChI=1S/C21H29N3O2/c25-19(13-17-5-1-2-6-17)24-12-9-21(16-24)8-4-11-23(20(21)26)15-18-7-3-10-22-14-18/h3,7,10,14,17H,1-2,4-6,8-9,11-13,15-16H2
• InChIKey: WWQPLWXZTATATI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopentylacetyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-cyclopentylacetyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(cyclopentylacetyl)-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): 1.6610333
• LogD (pH = 7.4): 1.732299
• Log P: 1.7333086
• 摩尔折射率: 100.5042 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.24
• LOG S: -3.19
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4