N-[(2S,4R,6R)-2-[2-(methylamino)pyridin-3-yl]-6-(propan-2-yl)oxan-4-yl]benzamide

• ChemBase编号: 863214
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: [C@@H]1(O[C@H](C[C@@H](NC(=O)c2ccccc2)C1)C(C)C)c1c(nccc1)NC
• Canonical SMILES: CNc1ncccc1[C@@H]1C[C@@H](C[C@@H](O1)C(C)C)NC(=O)c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-14(2)18-12-16(24-21(25)15-8-5-4-6-9-15)13-19(26-18)17-10-7-11-23-20(17)22-3/h4-11,14,16,18-19H,12-13H2,1-3H3,(H,22,23)(H,24,25)/t16-,18-,19+/m1/s1
• InChIKey: NPUOKVVHQQYMTC-QRQLOZEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6R)-2-[2-(methylamino)pyridin-3-yl]-6-(propan-2-yl)oxan-4-yl]benzamide
• IUPAC传统名: N-[(2R,4R,6S)-2-isopropyl-6-[2-(methylamino)pyridin-3-yl]oxan-4-yl]benzamide
• 别名: N-{(2R*,4R*,6S*)-2-isopropyl-6-[2-(methylamino)pyridin-3-yl]tetrahydro-2H-pyran-4-yl}benzamide

理论计算性质

JChem

• Acid pKa: 15.095431
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1688826
• LogD (pH = 7.4): 2.9151025
• Log P: 2.946622
• 摩尔折射率: 104.5562 cm^3
• 极化性: 39.52699 Å^3
• 极化表面积: 63.25 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: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.89
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5