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

• ChemBase编号: 335953
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: C12(c3c([C@@H](NC(=O)c4c(OC)cccc4)[C@@H]1OC)cccc3)CCN(CC2)CCCn1nccc1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccc2OC)c2c(C31CCN(CC3)CCCn1cccn1)cccc2
• InChI: InChI=1S/C28H34N4O3/c1-34-24-12-6-4-10-22(24)27(33)30-25-21-9-3-5-11-23(21)28(26(25)35-2)13-19-31(20-14-28)16-8-18-32-17-7-15-29-32/h3-7,9-12,15,17,25-26H,8,13-14,16,18-20H2,1-2H3,(H,30,33)/t25-,26+/m1/s1
• InChIKey: NSTVCWAXXXPOPK-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.178447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42258352
• LogD (pH = 7.4): 0.71105504
• Log P: 3.0024292
• 摩尔折射率: 148.0548 cm^3
• 极化性: 52.60754 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.2
• LOG S: -5.27
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6