N-[(2R,3R)-1'-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-fluorobenzamide

• ChemBase编号: 639886
• 分子式: C28H33FN4O2
• 平均质量: 476.5856232
• 单一同位素质量: 476.25875454
• SMILES: C12(c3c([C@@H](NC(=O)c4cc(F)ccc4)[C@@H]1OC)cccc3)CCN(Cc1c(nn(c1)CC)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cccc(c2)F)c2c(C31CCN(CC3)Cc1cn(nc1C)CC)cccc2
• InChI: InChI=1S/C28H33FN4O2/c1-4-33-18-21(19(2)31-33)17-32-14-12-28(13-15-32)24-11-6-5-10-23(24)25(26(28)35-3)30-27(34)20-8-7-9-22(29)16-20/h5-11,16,18,25-26H,4,12-15,17H2,1-3H3,(H,30,34)/t25-,26+/m1/s1
• InChIKey: USSJZUJIJGPWJC-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-fluorobenzamide
• IUPAC传统名: N-[(2R,3R)-1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-fluorobenzamide
• 别名: N-{(2R*,3R*)-1'-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-3-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.037992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9284706
• LogD (pH = 7.4): 2.7002327
• Log P: 3.653773
• 摩尔折射率: 146.8063 cm^3
• 极化性: 51.499126 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.91
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4