9-(5-methylthiophene-3-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 524168
• 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)CCc3ccncc3)CC2)cc(sc1)C
• Canonical SMILES: Cc1scc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1
• InChI: InChI=1S/C22H27N3O2S/c1-17-14-19(15-28-17)21(27)24-12-7-22(8-13-24)6-2-20(26)25(16-22)11-5-18-3-9-23-10-4-18/h3-4,9-10,14-15H,2,5-8,11-13,16H2,1H3
• InChIKey: CQVDGWBXHXIWFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-methylthiophene-3-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-methylthiophene-3-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-methyl-3-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: 111.4647 cm^3
• 极化性: 42.297676 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: 1.91
• LOG S: -2.43
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4