2-cyclopropyl-8-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 572189
• 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(CN(C(=O)CC2)C2CC2)CCC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C21H31N3O2/c1-4-23-15(2)12-18(16(23)3)20(26)22-11-5-9-21(13-22)10-8-19(25)24(14-21)17-6-7-17/h12,17H,4-11,13-14H2,1-3H3
• InChIKey: MNWZRZOQVBBWRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8367438
• LogD (pH = 7.4): 1.8367443
• Log P: 1.8367443
• 摩尔折射率: 103.8526 cm^3
• 极化性: 39.127377 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: 1.57
• LOG S: -3.15
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3