9-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 453074
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C23H35N3O3/c1-4-26-17(2)14-20(18(26)3)22(28)24-11-9-23(10-12-24)8-7-21(27)25(16-23)15-19-6-5-13-29-19/h14,19H,4-13,15-16H2,1-3H3
• InChIKey: MHAQDEUOTVGQKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.633861
• LogD (pH = 7.4): 1.6338614
• Log P: 1.6338614
• 摩尔折射率: 115.0501 cm^3
• 极化性: 43.51071 Å^3
• 极化表面积: 54.78 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: 3
• 质子供体: 0
• Log P: 1.08
• LOG S: -3.05
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4