2-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 600527
• 分子式: C23H30FN3O2
• 平均质量: 399.5016032
• 单一同位素质量: 399.23220544
• SMILES: c1(C(=O)N2CC3(CN(Cc4c(ccc(c4)OC)F)CCC3)CC2)c(cc([nH]1)C)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1[nH]c(cc1C)C)F
• InChI: InChI=1S/C23H30FN3O2/c1-16-11-17(2)25-21(16)22(28)27-10-8-23(15-27)7-4-9-26(14-23)13-18-12-19(29-3)5-6-20(18)24/h5-6,11-12,25H,4,7-10,13-15H2,1-3H3
• InChIKey: RNASAOISIDEMLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-7-(2-fluoro-5-methoxybenzyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 15.077256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9914506
• LogD (pH = 7.4): 2.715636
• Log P: 3.2413924
• 摩尔折射率: 113.8308 cm^3
• 极化性: 42.811676 Å^3
• 极化表面积: 48.57 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: 1
• Log P: 3.74
• LOG S: -5.06
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3