9-(5-ethylthiophene-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 701503
• 分子式: C22H27N3O2S
• 平均质量: 397.53368
• 单一同位素质量: 397.18239812
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)Cc3ccncc3)CC2)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C22H27N3O2S/c1-2-19-13-18(15-28-19)21(27)24-11-7-22(8-12-24)6-3-20(26)25(16-22)14-17-4-9-23-10-5-17/h4-5,9-10,13,15H,2-3,6-8,11-12,14,16H2,1H3
• InChIKey: XHQRVXISTJCQJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-ethylthiophene-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-ethylthiophene-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-ethyl-3-thienyl)carbonyl]-2-(pyridin-4-ylmethyl)-2,9-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): 2.4238498
• LogD (pH = 7.4): 2.5318341
• Log P: 2.5334537
• 摩尔折射率: 111.2337 cm^3
• 极化性: 42.295593 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: 1.9
• LOG S: -2.42
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4