N-[2-(2-methoxyphenyl)ethyl]-6-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 482007
• 分子式: C28H39N3O2S
• 平均质量: 481.69316
• 单一同位素质量: 481.2762985
• SMILES: C12(C(C1)C(=O)NCCc1c(OC)cccc1)CCN(Cc1scc(c1)CN1CCCCC1)CC2
• Canonical SMILES: COc1ccccc1CCNC(=O)C1CC21CCN(CC2)Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C28H39N3O2S/c1-33-26-8-4-3-7-23(26)9-12-29-27(32)25-18-28(25)10-15-31(16-11-28)20-24-17-22(21-34-24)19-30-13-5-2-6-14-30/h3-4,7-8,17,21,25H,2,5-6,9-16,18-20H2,1H3,(H,29,32)
• InChIKey: FRTGKQSFYHURPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)ethyl]-6-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(2-methoxyphenyl)ethyl]-6-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(2-methoxyphenyl)ethyl]-6-{[4-(1-piperidinylmethyl)-2-thienyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.5161295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4998558
• LogD (pH = 7.4): 1.8821306
• Log P: 4.0879345
• 摩尔折射率: 140.3284 cm^3
• 极化性: 54.468933 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.77
• LOG S: -4.46
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8