3-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-3-benzyl-1-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 479676
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)N1CC(C1)N)Cc1ccccc1
• Canonical SMILES: NC1CN(C1)C(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C21H23N3O2/c1-23-18-10-6-5-9-17(18)21(20(23)26,11-15-7-3-2-4-8-15)12-19(25)24-13-16(22)14-24/h2-10,16H,11-14,22H2,1H3
• InChIKey: HWTYLCULXIJZOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-3-benzyl-1-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-3-benzyl-1-methylindol-2-one
• 别名: 3-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-3-benzyl-1-methyl-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3647671
• LogD (pH = 7.4): 0.09209642
• Log P: 1.4694842
• 摩尔折射率: 100.0053 cm^3
• 极化性: 38.966125 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.35
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4