N-[(2R,3R)-2-ethoxy-1'-(thian-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 714662
• 分子式: C23H34N2O2S
• 平均质量: 402.59326
• 单一同位素质量: 402.23409934
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(CC2)C1CCSCC1
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C1CCSCC1)cccc2
• InChI: InChI=1S/C23H34N2O2S/c1-3-20(26)24-21-18-7-5-6-8-19(18)23(22(21)27-4-2)11-13-25(14-12-23)17-9-15-28-16-10-17/h5-8,17,21-22H,3-4,9-16H2,1-2H3,(H,24,26)/t21-,22+/m1/s1
• InChIKey: WNNBTLJTGHVJJH-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-1'-(thian-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-1'-(thian-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-[(2R*,3R*)-2-ethoxy-1'-(tetrahydro-2H-thiopyran-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.632982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5169933
• LogD (pH = 7.4): 0.5153067
• Log P: 2.9263895
• 摩尔折射率: 116.8919 cm^3
• 极化性: 45.933376 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.56
• LOG S: -4.56
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2