9-(3-methylthiophene-2-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 702255
• 分子式: C22H27N3O2S
• 平均质量: 397.53368
• 单一同位素质量: 397.18239812
• SMILES: C(=O)(c1c(ccs1)C)N1CCC2(CN(C(=O)CC2)CCc2ccncc2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccncc1)CCN(CC2)C(=O)c1sccc1C
• InChI: InChI=1S/C22H27N3O2S/c1-17-6-15-28-20(17)21(27)24-13-8-22(9-14-24)7-2-19(26)25(16-22)12-5-18-3-10-23-11-4-18/h3-4,6,10-11,15H,2,5,7-9,12-14,16H2,1H3
• InChIKey: LIJZUZFGCFAKFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-methylthiophene-2-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-methylthiophene-2-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-methyl-2-thienyl)carbonyl]-2-(2-pyridin-4-ylethyl)-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): 2.2612536
• LogD (pH = 7.4): 2.3758101
• Log P: 2.3775463
• 摩尔折射率: 111.2337 cm^3
• 极化性: 42.29944 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: 2.11
• LOG S: -2.6
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4