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

• ChemBase编号: 421362
• 分子式: C28H37N3O2
• 平均质量: 447.61228
• 单一同位素质量: 447.28857744
• SMILES: C12(C(C1)C(=O)NCCc1c(OC)cccc1)CCN(Cc1ccc(N3CCCC3)cc1)CC2
• Canonical SMILES: COc1ccccc1CCNC(=O)C1CC21CCN(CC2)Cc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C28H37N3O2/c1-33-26-7-3-2-6-23(26)12-15-29-27(32)25-20-28(25)13-18-30(19-14-28)21-22-8-10-24(11-9-22)31-16-4-5-17-31/h2-3,6-11,25H,4-5,12-21H2,1H3,(H,29,32)
• InChIKey: NHWYVNJPDRNWBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)ethyl]-6-{[4-(pyrrolidin-1-yl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(2-methoxyphenyl)ethyl]-6-{[4-(pyrrolidin-1-yl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(2-methoxyphenyl)ethyl]-6-[4-(1-pyrrolidinyl)benzyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -5.55
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 3.89

JChem

• 摩尔折射率: 134.7234 cm^3
• 极化性: 51.762222 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.761791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72118294
• LogD (pH = 7.4): 2.3735788
• Log P: 3.8971314