2-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)-7-cyclopentyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 329064
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: c1(C(=O)N2CC3(C(=O)N(C4CCCC4)CCC3)CC2)n(cc(c1)Cl)C
• Canonical SMILES: Clc1cn(c(c1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCC1)C
• InChI: InChI=1S/C19H26ClN3O2/c1-21-12-14(20)11-16(21)17(24)22-10-8-19(13-22)7-4-9-23(18(19)25)15-5-2-3-6-15/h11-12,15H,2-10,13H2,1H3
• InChIKey: LDMUBAHAGVACGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)-7-cyclopentyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-cyclopentyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-chloro-1-methyl-1H-pyrrol-2-yl)carbonyl]-7-cyclopentyl-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): 2.4054532
• LogD (pH = 7.4): 2.405455
• Log P: 2.405455
• 摩尔折射率: 98.2937 cm^3
• 极化性: 37.514305 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.07
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2