3,4,7-trimethyl-2-[3-(pyridin-3-yl)azetidine-1-carbonyl]-1H-indole

• ChemBase编号: 512929
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CC(C1)c1cnccc1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C20H21N3O/c1-12-6-7-13(2)18-17(12)14(3)19(22-18)20(24)23-10-16(11-23)15-5-4-8-21-9-15/h4-9,16,22H,10-11H2,1-3H3
• InChIKey: PPFVDNKELMXCSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-2-[3-(pyridin-3-yl)azetidine-1-carbonyl]-1H-indole
• IUPAC传统名: 3,4,7-trimethyl-2-[3-(pyridin-3-yl)azetidine-1-carbonyl]-1H-indole
• 别名: 3,4,7-trimethyl-2-{[3-(3-pyridinyl)-1-azetidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.199597
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0295331
• LogD (pH = 7.4): 3.1129513
• Log P: 3.1141555
• 摩尔折射率: 96.2683 cm^3
• 极化性: 37.177525 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.41
• LOG S: -1.43
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2