2-(5-fluoro-1-methyl-1H-indole-2-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 729418
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)C(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C19H22FN3O2/c1-21-8-3-6-19(18(21)25)7-9-23(12-19)17(24)16-11-13-10-14(20)4-5-15(13)22(16)2/h4-5,10-11H,3,6-9,12H2,1-2H3
• InChIKey: YNYSHBRYNPEJHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-1-methyl-1H-indole-2-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5-fluoro-1-methylindole-2-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-fluoro-1-methyl-1H-indol-2-yl)carbonyl]-7-methyl-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): 1.608288
• LogD (pH = 7.4): 1.6082884
• Log P: 1.6082884
• 摩尔折射率: 93.6198 cm^3
• 极化性: 36.11899 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.21
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 1