6-(2-cyclopentyl-2-phenylacetyl)-N-[2-(1H-indol-3-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 818734
• 分子式: C31H37N3O2
• 平均质量: 483.64438
• 单一同位素质量: 483.28857744
• SMILES: C12(C(C1)C(=O)NCCc1c[nH]c3c1cccc3)CCN(C(=O)C(c1ccccc1)C1CCCC1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)C(c1ccccc1)C1CCCC1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C31H37N3O2/c35-29(32-17-14-24-21-33-27-13-7-6-12-25(24)27)26-20-31(26)15-18-34(19-16-31)30(36)28(23-10-4-5-11-23)22-8-2-1-3-9-22/h1-3,6-9,12-13,21,23,26,28,33H,4-5,10-11,14-20H2,(H,32,35)
• InChIKey: YICICLBWLVRXBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-cyclopentyl-2-phenylacetyl)-N-[2-(1H-indol-3-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(2-cyclopentyl-2-phenylacetyl)-N-[2-(1H-indol-3-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[cyclopentyl(phenyl)acetyl]-N-[2-(1H-indol-3-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.531596
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.676469
• LogD (pH = 7.4): 4.67647
• Log P: 4.67647
• 摩尔折射率: 142.8815 cm^3
• 极化性: 56.696056 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 3.62
• LOG S: -7.16
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 7