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

• ChemBase编号: 676725
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)c2n(ccc2)C)CC1
• Canonical SMILES: Cn1cccc1C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C19H27N3O2/c1-20-10-3-7-16(20)17(23)22-12-9-19(14-22)8-4-11-21(18(19)24)13-15-5-2-6-15/h3,7,10,15H,2,4-6,8-9,11-14H2,1H3
• InChIKey: ZIEOISAXCVXFOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6718532
• LogD (pH = 7.4): 1.6718545
• Log P: 1.6718545
• 摩尔折射率: 93.6187 cm^3
• 极化性: 35.604366 Å^3
• 极化表面积: 45.55 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: 0
• Log P: 0.59
• LOG S: -2.11
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3