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

• ChemBase编号: 649930
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CC2(C(=O)N(C3CCCC3)CCC2)CC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCC1
• InChI: InChI=1S/C22H33N3O2/c1-4-24-16(2)14-19(17(24)3)20(26)23-13-11-22(15-23)10-7-12-25(21(22)27)18-8-5-6-9-18/h14,18H,4-13,15H2,1-3H3
• InChIKey: NSZOLDXBPBTOTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-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): 2.6373377
• LogD (pH = 7.4): 2.6373398
• Log P: 2.6373398
• 摩尔折射率: 108.6594 cm^3
• 极化性: 40.96684 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: 2.44
• LOG S: -3.99
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3