5-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 851693
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C18H28N4O3/c1-20-5-2-6-21(8-7-20)10-15-11-22(12-16(15)13-23)18(25)14-3-4-17(24)19-9-14/h3-4,9,15-16,23H,2,5-8,10-13H2,1H3,(H,19,24)/t15-,16-/m1/s1
• InChIKey: DHPBFLCXFALTPO-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5-({(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-pyrrolidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.623489
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.593587
• LogD (pH = 7.4): -4.062645
• Log P: -2.1581895
• 摩尔折射率: 98.4464 cm^3
• 极化性: 37.317753 Å^3
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.39
• LOG S: -1.01
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 4