3-fluoro-N-[(2R,3R)-1'-(1H-imidazol-4-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide

• ChemBase编号: 384022
• 分子式: C25H27FN4O2
• 平均质量: 434.5058832
• 单一同位素质量: 434.21180434
• SMILES: C12(c3c([C@@H](NC(=O)c4cc(F)ccc4)[C@@H]1OC)cccc3)CCN(Cc1nc[nH]c1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cccc(c2)F)c2c(C31CCN(CC3)Cc1c[nH]cn1)cccc2
• InChI: InChI=1S/C25H27FN4O2/c1-32-23-22(29-24(31)17-5-4-6-18(26)13-17)20-7-2-3-8-21(20)25(23)9-11-30(12-10-25)15-19-14-27-16-28-19/h2-8,13-14,16,22-23H,9-12,15H2,1H3,(H,27,28)(H,29,31)/t22-,23+/m1/s1
• InChIKey: OTHXGIWMFZUJIR-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-[(2R,3R)-1'-(1H-imidazol-4-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• IUPAC传统名: 3-fluoro-N-[(2R,3R)-1'-(1H-imidazol-4-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• 别名: 3-fluoro-N-[(2R*,3R*)-1'-(1H-imidazol-4-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 12.692856
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19968528
• LogD (pH = 7.4): 2.0164824
• Log P: 2.7007368
• 摩尔折射率: 120.9954 cm^3
• 极化性: 46.147984 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.58
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4