N-[(2R,3R)-2-ethoxy-1'-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 479723
• 分子式: C23H30N4O3S2
• 平均质量: 474.6393
• 单一同位素质量: 474.17593284
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(C(=O)CSc1sc(nn1)C)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)CSc1nnc(s1)C)cccc2
• InChI: InChI=1S/C23H30N4O3S2/c1-4-18(28)24-20-16-8-6-7-9-17(16)23(21(20)30-5-2)10-12-27(13-11-23)19(29)14-31-22-26-25-15(3)32-22/h6-9,20-21H,4-5,10-14H2,1-3H3,(H,24,28)/t20-,21+/m1/s1
• InChIKey: ZTMWZWRITCGBQL-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-1'-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-1'-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-((2R*,3R*)-2-ethoxy-1'-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.156195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8744401
• LogD (pH = 7.4): 1.8744417
• Log P: 1.8744425
• 摩尔折射率: 128.3606 cm^3
• 极化性: 49.144463 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -5.55
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4