N-[2-(pyridin-2-yl)ethyl]-6-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 440449
• 分子式: C24H29N3O2S
• 平均质量: 423.57096
• 单一同位素质量: 423.19804818
• SMILES: c1(C(=O)N2CCC3(C(C3)C(=O)NCCc3ncccc3)CC2)c2c(sc1)CCCC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1csc2c1CCCC2)NCCc1ccccn1
• InChI: InChI=1S/C24H29N3O2S/c28-22(26-12-8-17-5-3-4-11-25-17)20-15-24(20)9-13-27(14-10-24)23(29)19-16-30-21-7-2-1-6-18(19)21/h3-5,11,16,20H,1-2,6-10,12-15H2,(H,26,28)
• InChIKey: BUKRGFXPKCZMFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-2-yl)ethyl]-6-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(pyridin-2-yl)ethyl]-6-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(2-pyridinyl)ethyl]-6-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.172457
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0308459
• LogD (pH = 7.4): 3.0742588
• Log P: 3.0748436
• 摩尔折射率: 118.4111 cm^3
• 极化性: 45.16811 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -6.16
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5