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

• ChemBase编号: 347829
• 分子式: C17H29N7O3
• 平均质量: 379.45726
• 单一同位素质量: 379.23318782
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1[C@H](C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN([C@H](C1=O)C)C(=O)Cn1nnnc1CN1CCOCC1)C
• InChI: InChI=1S/C17H29N7O3/c1-13(2)10-22-4-5-23(14(3)17(22)26)16(25)12-24-15(18-19-20-24)11-21-6-8-27-9-7-21/h13-14H,4-12H2,1-3H3/t14-/m0/s1
• InChIKey: GIZPSKSPWLNSSD-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.9878459
• LogD (pH = 7.4): -0.9730888
• Log P: -0.9728974
• 摩尔折射率: 112.1483 cm^3
• 极化性: 38.133976 Å^3
• 极化表面积: 96.69 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: 8
• 质子供体: 0
• Log P: 1.43
• LOG S: 1.48
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5