N-[(2R,3R)-2-methoxy-1'-(quinolin-5-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-2-carboxamide

• ChemBase编号: 487187
• 分子式: C29H29N3O2S
• 平均质量: 483.62446
• 单一同位素质量: 483.19804818
• SMILES: C12(c3c([C@@H](NC(=O)c4sccc4)[C@@H]1OC)cccc3)CCN(Cc1c3c(nccc3)ccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cccs2)c2c(C31CCN(CC3)Cc1cccc3c1cccn3)cccc2
• InChI: InChI=1S/C29H29N3O2S/c1-34-27-26(31-28(33)25-12-6-18-35-25)22-8-2-3-10-23(22)29(27)13-16-32(17-14-29)19-20-7-4-11-24-21(20)9-5-15-30-24/h2-12,15,18,26-27H,13-14,16-17,19H2,1H3,(H,31,33)/t26-,27+/m1/s1
• InChIKey: HVQAATHVDBKNSM-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-(quinolin-5-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-(quinolin-5-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-2-carboxamide
• 别名: N-[(2R*,3R*)-2-methoxy-1'-(5-quinolinylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.018919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8753318
• LogD (pH = 7.4): 3.643733
• Log P: 4.665569
• 摩尔折射率: 139.1576 cm^3
• 极化性: 54.972797 Å^3
• 极化表面积: 54.46 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: 4.25
• LOG S: -5.46
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4