N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-oxobutanamide

• ChemBase编号: 221679
• 分子式: C26H35FN4O3
• 平均质量: 470.5795032
• 单一同位素质量: 470.26931922
• SMILES: n1c(c2c(o1)cc(cc2)F)C1CCN(C(=O)CCC(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)CC1
• Canonical SMILES: O=C(CCC(=O)N1CCC(CC1)c1noc2c1ccc(c2)F)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C26H35FN4O3/c27-20-6-7-21-23(16-20)34-29-26(21)18-10-14-31(15-11-18)25(33)9-8-24(32)28-17-19-4-3-13-30-12-2-1-5-22(19)30/h6-7,16,18-19,22H,1-5,8-15,17H2,(H,28,32)/t19-,22+/m0/s1
• InChIKey: AKDVPGIPGISLHK-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-oxobutanamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-oxobutanamide

登记号

• PubChem SID: 164277589
• PubChem CID: 29147968

理论计算性质

• Acid pKa: 15.839019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3482729
• LogD (pH = 7.4): -0.028688328
• Log P: 2.0249543
• 摩尔折射率: 128.2278 cm^3
• 极化性: 50.243874 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds