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

• ChemBase编号: 431609
• 分子式: C30H30FN3O2
• 平均质量: 483.5765032
• 单一同位素质量: 483.23220544
• SMILES: C12(c3c([C@@H](NC(=O)c4cc(F)ccc4)[C@@H]1OC)cccc3)CCN(Cc1c[nH]c3c1cccc3)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cccc(c2)F)c2c(C31CCN(CC3)Cc1c[nH]c3c1cccc3)cccc2
• InChI: InChI=1S/C30H30FN3O2/c1-36-28-27(33-29(35)20-7-6-8-22(31)17-20)24-10-2-4-11-25(24)30(28)13-15-34(16-14-30)19-21-18-32-26-12-5-3-9-23(21)26/h2-12,17-18,27-28,32H,13-16,19H2,1H3,(H,33,35)/t27-,28+/m1/s1
• InChIKey: WGVZXEQYNTUBNB-IZLXSDGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.322711
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0411863
• LogD (pH = 7.4): 3.805734
• Log P: 4.836497
• 摩尔折射率: 139.6493 cm^3
• 极化性: 54.535545 Å^3
• 极化表面积: 57.36 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: 3
• 质子供体: 2
• Log P: 4.86
• LOG S: -6.08
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 4