2-(pyridin-4-ylmethyl)-8-[2-(thiophen-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 554016
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Cc1cscc1)CCC2)Cc1ccncc1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1)Cc1ccsc1
• InChI: InChI=1S/C21H25N3O2S/c25-19-2-7-21(16-24(19)13-17-3-8-22-9-4-17)6-1-10-23(15-21)20(26)12-18-5-11-27-14-18/h3-5,8-9,11,14H,1-2,6-7,10,12-13,15-16H2
• InChIKey: LKAGTPOUPXDVCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-ylmethyl)-8-[2-(thiophen-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(pyridin-4-ylmethyl)-8-[2-(thiophen-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(pyridin-4-ylmethyl)-8-(3-thienylacetyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.469493
• LogD (pH = 7.4): 1.5774775
• Log P: 1.579097
• 摩尔折射率: 105.5508 cm^3
• 极化性: 40.736305 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: 1.6
• LOG S: -2.06
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4