7-(cyclopropylmethyl)-2-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 364358
• 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)CC)C)C(=O)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C21H31N3O2/c1-4-24-15(2)12-18(16(24)3)19(25)23-11-9-21(14-23)8-5-10-22(20(21)26)13-17-6-7-17/h12,17H,4-11,13-14H2,1-3H3
• InChIKey: QDPYUZSHNDPGLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(1-ethyl-2,5-dimethyl-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): 2.0632138
• LogD (pH = 7.4): 2.0632153
• Log P: 2.0632153
• 摩尔折射率: 104.1882 cm^3
• 极化性: 39.127373 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.39
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4