2-(cyclopropylmethyl)-8-(2-methyl-1H-pyrrole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 620199
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CC3CC3)CCC2)c([nH]cc1)C
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCCN(C2)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C19H27N3O2/c1-14-16(6-9-20-14)18(24)21-10-2-7-19(12-21)8-5-17(23)22(13-19)11-15-3-4-15/h6,9,15,20H,2-5,7-8,10-13H2,1H3
• InChIKey: PUKSWMHVMYJHNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-(2-methyl-1H-pyrrole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-(2-methyl-1H-pyrrole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.021301
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3717111
• LogD (pH = 7.4): 1.3717117
• Log P: 1.3717117
• 摩尔折射率: 93.7884 cm^3
• 极化性: 35.607624 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.16
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3