6-(1,3-benzothiazol-2-ylmethyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 714308
• 分子式: C24H31N3OS
• 平均质量: 409.58744
• 单一同位素质量: 409.21878363
• SMILES: C12(C(C1)C(=O)NCCC1=CCCCC1)CCN(Cc1nc3c(s1)cccc3)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1nc2c(s1)cccc2)NCCC1=CCCCC1
• InChI: InChI=1S/C24H31N3OS/c28-23(25-13-10-18-6-2-1-3-7-18)19-16-24(19)11-14-27(15-12-24)17-22-26-20-8-4-5-9-21(20)29-22/h4-6,8-9,19H,1-3,7,10-17H2,(H,25,28)
• InChIKey: SSCQOIJMGULRSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1,3-benzothiazol-2-ylmethyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(1,3-benzothiazol-2-ylmethyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(1,3-benzothiazol-2-ylmethyl)-N-[2-(1-cyclohexen-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.749878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6596825
• LogD (pH = 7.4): 3.3575563
• Log P: 3.816538
• 摩尔折射率: 118.5937 cm^3
• 极化性: 47.252457 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.1
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6