5-fluoro-1,3-dimethyl-2-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1H-indole

• ChemBase编号: 555976
• 分子式: C19H18FN3O
• 平均质量: 323.3641232
• 单一同位素质量: 323.14339043
• SMILES: c1(n(c2c(c1C)cc(cc2)F)C)C(=O)N1CC(C1)c1ncccc1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c(n2C)C(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C19H18FN3O/c1-12-15-9-14(20)6-7-17(15)22(2)18(12)19(24)23-10-13(11-23)16-5-3-4-8-21-16/h3-9,13H,10-11H2,1-2H3
• InChIKey: PHGGFLPAPFPNKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-1,3-dimethyl-2-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1H-indole
• IUPAC传统名: 5-fluoro-1,3-dimethyl-2-[3-(pyridin-2-yl)azetidine-1-carbonyl]indole
• 别名: 5-fluoro-1,3-dimethyl-2-[(3-pyridin-2-ylazetidin-1-yl)carbonyl]-1H-indole

理论计算性质

JChem

• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7429047
• LogD (pH = 7.4): 2.775446
• Log P: 2.7758782
• 摩尔折射率: 90.7689 cm^3
• 极化性: 35.03288 Å^3

Provided by Chembridge

• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 0
• Log P: 1.02
• LOG S: -1.13