N-[(2R,3R)-2-ethoxy-1'-(8-fluoroquinoline-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 376893
• 分子式: C28H30FN3O3
• 平均质量: 475.5545032
• 单一同位素质量: 475.22712006
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(C(=O)c1nc3c(F)cccc3cc1)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)c1ccc3c(n1)c(F)ccc3)cccc2
• InChI: InChI=1S/C28H30FN3O3/c1-3-23(33)31-25-19-9-5-6-10-20(19)28(26(25)35-4-2)14-16-32(17-15-28)27(34)22-13-12-18-8-7-11-21(29)24(18)30-22/h5-13,25-26H,3-4,14-17H2,1-2H3,(H,31,33)/t25-,26+/m1/s1
• InChIKey: HIRQJUSIPNGQQH-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-1'-(8-fluoroquinoline-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-1'-(8-fluoroquinoline-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-{(2R*,3R*)-2-ethoxy-1'-[(8-fluoro-2-quinolinyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.197214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8410048
• LogD (pH = 7.4): 3.8410041
• Log P: 3.8410048
• 摩尔折射率: 131.1462 cm^3
• 极化性: 51.56596 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -6.37
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 2