(2S)-2-(methylamino)-1-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one

• ChemBase编号: 855613
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)[C@@H](NC)C)CC2
• Canonical SMILES: CN[C@H](C(=O)N1CCc2n(CC1)c(nn2)CCc1ccccc1)C
• InChI: InChI=1S/C18H25N5O/c1-14(19-2)18(24)22-11-10-17-21-20-16(23(17)13-12-22)9-8-15-6-4-3-5-7-15/h3-7,14,19H,8-13H2,1-2H3/t14-/m0/s1
• InChIKey: PBOPDFBSHIBESX-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(methylamino)-1-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
• IUPAC传统名: (2S)-2-(methylamino)-1-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
• 别名: (2S)-N-methyl-1-oxo-1-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.114824
• LogD (pH = 7.4): -0.61429715
• Log P: 0.90413356
• 摩尔折射率: 95.3888 cm^3
• 极化性: 36.122025 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.42
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5