6-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-ylmethyl]-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 463568
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: c1(c(=O)[nH]c(cc1)CN1[C@@H]2CC[C@H]1CNCC2)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1[C@H]2CCNC[C@@H]1CC2)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C24H27N5O2/c30-23(27-13-16-11-17-3-1-2-4-22(17)26-12-16)21-8-5-18(28-24(21)31)15-29-19-6-7-20(29)14-25-10-9-19/h1-5,8,11-12,19-20,25H,6-7,9-10,13-15H2,(H,27,30)(H,28,31)/t19-,20+/m1/s1
• InChIKey: BJWJAKOVTSLANA-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-ylmethyl]-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-ylmethyl]-2-oxo-N-(quinolin-3-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: 6-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-ylmethyl]-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.462784
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.5894086
• LogD (pH = 7.4): -1.8363054
• Log P: 0.27727816
• 摩尔折射率: 120.9642 cm^3
• 极化性: 47.373524 Å^3
• 极化表面积: 86.36 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: 5
• 质子供体: 3
• Log P: 0.35
• LOG S: -3.85
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5