1-methyl-5-{1-methyl-octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1H-1,2,3-benzotriazole

• ChemBase编号: 720175
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: N1(C(=O)c2cc3nnn(c3cc2)C)C(C2N(CC1)CCC2)C
• Canonical SMILES: CC1C2CCCN2CCN1C(=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C16H21N5O/c1-11-14-4-3-7-20(14)8-9-21(11)16(22)12-5-6-15-13(10-12)17-18-19(15)2/h5-6,10-11,14H,3-4,7-9H2,1-2H3
• InChIKey: HNLONUROJMOWNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{1-methyl-octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1H-1,2,3-benzotriazole
• IUPAC传统名: 1-methyl-5-{1-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-1,2,3-benzotriazole
• 别名: 1-methyl-5-[(1-methylhexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-1H-1,2,3-benzotriazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6503375
• LogD (pH = 7.4): 0.016295968
• Log P: 1.4522098
• 摩尔折射率: 95.826 cm^3
• 极化性: 33.165176 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 1.35
• LOG S: -1.53
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 1