2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 477287
• 分子式: C21H32N8O2
• 平均质量: 428.53118
• 单一同位素质量: 428.2648223
• SMILES: n1(c(nnn1)CN1C[C@H](O[C@H](C1)C)C)CC(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nnnn1CC(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C21H32N8O2/c1-16-5-4-6-22-19(16)13-26-7-9-28(10-8-26)21(30)15-29-20(23-24-25-29)14-27-11-17(2)31-18(3)12-27/h4-6,17-18H,7-15H2,1-3H3/t17-,18+
• InChIKey: YSVLXCAZGCJLJF-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethanone
• 别名: (2R*,6S*)-2,6-dimethyl-4-{[1-(2-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-2-oxoethyl)-1H-tetrazol-5-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -0.5314589
• LogD (pH = 7.4): 0.03578321
• Log P: 0.049130898
• 摩尔折射率: 130.0414 cm^3
• 极化性: 45.157227 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 1.09
• LOG S: 0.11
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6