(3S)-1-ethyl-3-methyl-4-{4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanoyl}piperazin-2-one

• ChemBase编号: 356848
• 分子式: C17H29N7O3
• 平均质量: 379.45726
• 单一同位素质量: 379.23318782
• SMILES: c1(n(nnn1)CCCC(=O)N1[C@H](C(=O)N(CC1)CC)C)CN1CCOCC1
• Canonical SMILES: CCN1CCN([C@H](C1=O)C)C(=O)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H29N7O3/c1-3-22-7-8-23(14(2)17(22)26)16(25)5-4-6-24-15(18-19-20-24)13-21-9-11-27-12-10-21/h14H,3-13H2,1-2H3/t14-/m0/s1
• InChIKey: MQRGPSFCCWLOOM-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-ethyl-3-methyl-4-{4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanoyl}piperazin-2-one
• IUPAC传统名: (3S)-1-ethyl-3-methyl-4-{4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanoyl}piperazin-2-one
• 别名: (3S*)-1-ethyl-3-methyl-4-{4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanoyl}-2-piperazinone

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.3829772
• LogD (pH = 7.4): -1.3353608
• Log P: -1.3347187
• 摩尔折射率: 112.6071 cm^3
• 极化性: 38.134274 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.7
• LOG S: 1.53
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6