(2S)-2-amino-2-cyclohexyl-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 447716
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)[C@H](C1CCCCC1)N
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)[C@H](C1CCCCC1)N
• InChI: InChI=1S/C19H30N4O/c1-15-14-17(8-9-21-15)22-10-5-11-23(13-12-22)19(24)18(20)16-6-3-2-4-7-16/h8-9,14,16,18H,2-7,10-13,20H2,1H3/t18-/m0/s1
• InChIKey: USDUKDJWBGSMRK-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-2-cyclohexyl-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: (2S)-2-amino-2-cyclohexyl-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: (1S)-1-cyclohexyl-2-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6277237
• LogD (pH = 7.4): -0.84166837
• Log P: 1.5310708
• 摩尔折射率: 96.9579 cm^3
• 极化性: 37.547653 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.76
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3