4-[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 820459
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2C[C@H]([C@H](N3CCCCCC3)CC2)O)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)C(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C21H27N3O3/c25-19-14-24(12-9-18(19)23-10-5-1-2-6-11-23)21(27)16-13-20(26)22-17-8-4-3-7-15(16)17/h3-4,7-8,13,18-19,25H,1-2,5-6,9-12,14H2,(H,22,26)/t18-,19-/m1/s1
• InChIKey: CKLNIAJPNFHZSP-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidine-1-carbonyl]-1H-quinolin-2-one
• 别名: 4-{[(3R*,4R*)-4-(1-azepanyl)-3-hydroxy-1-piperidinyl]carbonyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.316748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0598087
• LogD (pH = 7.4): -0.9029239
• Log P: 1.3600852
• 摩尔折射率: 106.1852 cm^3
• 极化性: 40.14298 Å^3
• 极化表面积: 72.88 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: 1.55
• LOG S: -3.22
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 2