4-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-N-methylpyridin-2-amine

• ChemBase编号: 383071
• 分子式: C22H27FN4O
• 平均质量: 382.4743832
• 单一同位素质量: 382.21688972
• SMILES: N1(C(=O)c2cc(ncc2)NC)CC2(CN(Cc3ccc(F)cc3)CCC2)CC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H27FN4O/c1-24-20-13-18(7-10-25-20)21(28)27-12-9-22(16-27)8-2-11-26(15-22)14-17-3-5-19(23)6-4-17/h3-7,10,13H,2,8-9,11-12,14-16H2,1H3,(H,24,25)
• InChIKey: DOFWGGDLEBWHQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-N-methylpyridin-2-amine
• IUPAC传统名: 4-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-N-methylpyridin-2-amine
• 别名: 4-{[7-(4-fluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19260031
• LogD (pH = 7.4): 1.6642818
• Log P: 2.5357587
• 摩尔折射率: 110.8908 cm^3
• 极化性: 41.13371 Å^3
• 极化表面积: 48.47 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: 3.13
• LOG S: -4.88
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3