7-cyclopentyl-2-(2-methyl-1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 785423
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(C(=O)N2CC3(C(=O)N(C4CCCC4)CCC3)CC2)c([nH]cc1)C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1cc[nH]c1C)C1CCCC1
• InChI: InChI=1S/C19H27N3O2/c1-14-16(7-10-20-14)17(23)21-12-9-19(13-21)8-4-11-22(18(19)24)15-5-2-3-6-15/h7,10,15,20H,2-6,8-9,11-13H2,1H3
• InChIKey: TWAGZGPPAMECRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-(2-methyl-1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-(2-methyl-1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.020446
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8572925
• LogD (pH = 7.4): 1.8572946
• Log P: 1.8572946
• 摩尔折射率: 93.8644 cm^3
• 极化性: 35.60762 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.45
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2