7-(cyclobutylmethyl)-2-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 443375
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1(c(n(c(c1)C)C)C)C(=O)N1CC2(C(=O)N(CC3CCC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1cc(n(c1C)C)C)CC1CCC1
• InChI: InChI=1S/C21H31N3O2/c1-15-12-18(16(2)22(15)3)19(25)24-11-9-21(14-24)8-5-10-23(20(21)26)13-17-6-4-7-17/h12,17H,4-11,13-14H2,1-3H3
• InChIKey: ODUBANOEAXFNGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(1,2,5-trimethylpyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(1,2,5-trimethyl-1H-pyrrol-3-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): 2.1509745
• LogD (pH = 7.4): 2.150976
• Log P: 2.150976
• 摩尔折射率: 104.0406 cm^3
• 极化性: 39.127605 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: 1.88
• LOG S: -3.41
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3