N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]acetamide

• ChemBase编号: 836801
• 分子式: C31H35N3O3
• 平均质量: 497.6279
• 单一同位素质量: 497.267842
• SMILES: c1(c2cc(CN3CCOCC3)c(OCC(=O)NC[C@@H]3[C@H]4C=C[C@H](C4)C3)cc2)c2c(nc(c1)C)cccc2
• Canonical SMILES: O=C(COc1ccc(cc1CN1CCOCC1)c1cc(C)nc2c1cccc2)NC[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C31H35N3O3/c1-21-14-28(27-4-2-3-5-29(27)33-21)24-8-9-30(26(17-24)19-34-10-12-36-13-11-34)37-20-31(35)32-18-25-16-22-6-7-23(25)15-22/h2-9,14,17,22-23,25H,10-13,15-16,18-20H2,1H3,(H,32,35)/t22-,23+,25-/m1/s1
• InChIKey: MWFOLNUAKRGBBV-GIFXNVAJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]acetamide
• IUPAC传统名: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]acetamide
• 别名: N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-[4-(2-methyl-4-quinolinyl)-2-(4-morpholinylmethyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.313895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4934182
• LogD (pH = 7.4): 3.7238677
• Log P: 3.787543
• 摩尔折射率: 146.1465 cm^3
• 极化性: 59.0113 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.86
• LOG S: -5.42
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8