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

• ChemBase编号: 575452
• 分子式: C19H33N7O3
• 平均质量: 407.51042
• 单一同位素质量: 407.26448795
• SMILES: c1(n(nnn1)CCCC(=O)N1[C@H](C(=O)N(CC1)CC(C)C)C)CN1CCOCC1
• Canonical SMILES: CC(CN1CCN([C@H](C1=O)C)C(=O)CCCn1nnnc1CN1CCOCC1)C
• InChI: InChI=1S/C19H33N7O3/c1-15(2)13-24-7-8-25(16(3)19(24)28)18(27)5-4-6-26-17(20-21-22-26)14-23-9-11-29-12-10-23/h15-16H,4-14H2,1-3H3/t16-/m0/s1
• InChIKey: QDWVFGUNIPTCBG-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-methyl-1-(2-methylpropyl)-4-{4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanoyl}piperazin-2-one
• IUPAC传统名: (3S)-3-methyl-1-(2-methylpropyl)-4-{4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanoyl}piperazin-2-one
• 别名: (3S*)-1-isobutyl-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): -0.49548197
• LogD (pH = 7.4): -0.44786558
• Log P: -0.44722345
• 摩尔折射率: 121.6027 cm^3
• 极化性: 41.793972 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.63
• LOG S: 0.74
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7