N-[(2R,3R)-2-methoxy-1'-(quinolin-8-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide

• ChemBase编号: 494565
• 分子式: C30H31N3O2S
• 平均质量: 497.65104
• 单一同位素质量: 497.21369825
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1sccc1)cccc3)CCN(Cc1c3ncccc3ccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2c(C31CCN(CC3)Cc1cccc3c1nccc3)cccc2
• InChI: InChI=1S/C30H31N3O2S/c1-35-29-28(32-26(34)19-23-10-6-18-36-23)24-11-2-3-12-25(24)30(29)13-16-33(17-14-30)20-22-8-4-7-21-9-5-15-31-27(21)22/h2-12,15,18,28-29H,13-14,16-17,19-20H2,1H3,(H,32,34)/t28-,29+/m1/s1
• InChIKey: JKVIMGPRBJFRJR-WDYNHAJCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-(quinolin-8-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-(quinolin-8-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide
• 别名: N-[(2R*,3R*)-2-methoxy-1'-(8-quinolinylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.191085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8930118
• LogD (pH = 7.4): 3.6634674
• Log P: 4.6457343
• 摩尔折射率: 143.209 cm^3
• 极化性: 57.02177 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 4.12
• LOG S: -6.05
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5