methyl 1-[3-(2-methyl-1H-indol-1-yl)propanoyl]azetidine-3-carboxylate

• ChemBase编号: 682853
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N1CC(C1)C(=O)OC
• Canonical SMILES: COC(=O)C1CN(C1)C(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C17H20N2O3/c1-12-9-13-5-3-4-6-15(13)19(12)8-7-16(20)18-10-14(11-18)17(21)22-2/h3-6,9,14H,7-8,10-11H2,1-2H3
• InChIKey: HREPYZQMAWMEPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[3-(2-methyl-1H-indol-1-yl)propanoyl]azetidine-3-carboxylate
• IUPAC传统名: methyl 1-[3-(2-methylindol-1-yl)propanoyl]azetidine-3-carboxylate
• 别名: methyl 1-[3-(2-methyl-1H-indol-1-yl)propanoyl]azetidine-3-carboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.492333
• LogD (pH = 7.4): 1.492333
• Log P: 1.492333
• 摩尔折射率: 83.2315 cm^3
• 极化性: 33.26532 Å^3
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.4
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5