N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 764973
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1([nH]c2c(c1)cc(cc2)F)CN(C(=O)C1NCC2(C1)CCNCC2)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)C1NCC2(C1)CCNCC2)C
• InChI: InChI=1S/C19H25FN4O/c1-24(11-15-9-13-8-14(20)2-3-16(13)23-15)18(25)17-10-19(12-22-17)4-6-21-7-5-19/h2-3,8-9,17,21-23H,4-7,10-12H2,1H3
• InChIKey: RCCGTEGCVHBXLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 摩尔折射率: 95.5728 cm^3
• 极化性: 38.2366 Å^3
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.722574
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -5.4109125
• LogD (pH = 7.4): -4.148612
• Log P: 1.0322357

Provided by Chembridge

• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 3
• Log P: 0.83
• LOG S: -2.42