6-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 746114
• 分子式: C25H29N5O2S
• 平均质量: 463.59506
• 单一同位素质量: 463.20419619
• SMILES: C12(C(C1)C(=O)NCCc1ncccc1)CCN(C(=O)CSc1nc3c([nH]1)ccc(c3)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)CSc1nc2c([nH]1)ccc(c2)C)NCCc1ccccn1
• InChI: InChI=1S/C25H29N5O2S/c1-17-5-6-20-21(14-17)29-24(28-20)33-16-22(31)30-12-8-25(9-13-30)15-19(25)23(32)27-11-7-18-4-2-3-10-26-18/h2-6,10,14,19H,7-9,11-13,15-16H2,1H3,(H,27,32)(H,28,29)
• InChIKey: UENOLJNAENJDSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-{[(5-methyl-1H-benzimidazol-2-yl)thio]acetyl}-N-[2-(2-pyridinyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.663226
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.235563
• LogD (pH = 7.4): 2.3294394
• Log P: 2.3309212
• 摩尔折射率: 129.0449 cm^3
• 极化性: 51.22659 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -6.03
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7