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

• ChemBase编号: 428962
• 分子式: C25H32N2OS
• 平均质量: 408.59938
• 单一同位素质量: 408.22353465
• SMILES: C12(C(C1)C(=O)NCCC1=CCCCC1)CCN(Cc1sc3c(c1)cccc3)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cc2c(s1)cccc2)NCCC1=CCCCC1
• InChI: InChI=1S/C25H32N2OS/c28-24(26-13-10-19-6-2-1-3-7-19)22-17-25(22)11-14-27(15-12-25)18-21-16-20-8-4-5-9-23(20)29-21/h4-6,8-9,16,22H,1-3,7,10-15,17-18H2,(H,26,28)
• InChIKey: AFIDECPAUMTZBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-benzothiophen-2-ylmethyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(1-benzothiophen-2-ylmethyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(1-benzothien-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: 16.023535
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3607677
• LogD (pH = 7.4): 2.9013898
• Log P: 4.61161
• 摩尔折射率: 121.3202 cm^3
• 极化性: 48.141068 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.8
• LOG S: -5.63
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6