N-[(2R,3R)-2-methoxy-1'-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide

• ChemBase编号: 374094
• 分子式: C24H25N5O3S
• 平均质量: 463.552
• 单一同位素质量: 463.16781069
• SMILES: c1(C(=O)N2CCC3(c4c([C@@H](NC(=O)c5ncccc5)[C@@H]3OC)cccc4)CC2)c(nns1)C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccn2)c2c(C31CCN(CC3)C(=O)c1snnc1C)cccc2
• InChI: InChI=1S/C24H25N5O3S/c1-15-20(33-28-27-15)23(31)29-13-10-24(11-14-29)17-8-4-3-7-16(17)19(21(24)32-2)26-22(30)18-9-5-6-12-25-18/h3-9,12,19,21H,10-11,13-14H2,1-2H3,(H,26,30)/t19-,21+/m1/s1
• InChIKey: LDYGOVZTGHSBPH-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• 别名: N-{(2R*,3R*)-2-methoxy-1'-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.972919
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9723366
• LogD (pH = 7.4): 1.9723432
• Log P: 1.9723537
• 摩尔折射率: 124.8202 cm^3
• 极化性: 47.0134 Å^3
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.21
• LOG S: -5.42
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 3