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

• ChemBase编号: 583864
• 分子式: C19H33N7O2
• 平均质量: 391.51102
• 单一同位素质量: 391.26957333
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nnnn1CC(=O)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C19H33N7O2/c1-15-11-23(12-16(2)28-15)13-18-20-21-22-26(18)14-19(27)25-9-7-24(8-10-25)17-5-3-4-6-17/h15-17H,3-14H2,1-2H3/t15-,16+
• InChIKey: RXVLRUUXCMWWTN-IYBDPMFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.1769123
• LogD (pH = 7.4): -0.35968053
• Log P: 0.3021388
• 摩尔折射率: 119.4799 cm^3
• 极化性: 41.341637 Å^3
• 极化表面积: 79.62 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: 8
• 质子供体: 0
• Log P: 1.68
• LOG S: -0.01
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5