(3R,5S)-5-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 404349
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)[C@H]1NC[C@@H](C1)O
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C16H24N4O2/c1-12-10-17-4-3-15(12)19-5-2-6-20(8-7-19)16(22)14-9-13(21)11-18-14/h3-4,10,13-14,18,21H,2,5-9,11H2,1H3/t13-,14+/m1/s1
• InChIKey: HCHNIEAEUBOLHQ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,5S)-5-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-3-ol
• 别名: (3R,5S)-5-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.82619
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.5910053
• LogD (pH = 7.4): -3.1693034
• Log P: -0.510481
• 摩尔折射率: 85.2961 cm^3
• 极化性: 32.65301 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.13
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 2