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

• ChemBase编号: 456230
• 分子式: C23H23N5O3S
• 平均质量: 449.52542
• 单一同位素质量: 449.15216062
• SMILES: C12(c3c([C@@H](NC(=O)c4ccncc4)[C@@H]1OC)cccc3)CCN(C(=O)c1nsnc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccncc2)c2c(C31CCN(CC3)C(=O)c1nsnc1)cccc2
• InChI: InChI=1S/C23H23N5O3S/c1-31-20-19(26-21(29)15-6-10-24-11-7-15)16-4-2-3-5-17(16)23(20)8-12-28(13-9-23)22(30)18-14-25-32-27-18/h2-7,10-11,14,19-20H,8-9,12-13H2,1H3,(H,26,29)/t19-,20+/m1/s1
• InChIKey: IHFOVOWANHFLEN-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.169681
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4992336
• LogD (pH = 7.4): 1.5022192
• Log P: 1.5022581
• 摩尔折射率: 120.9228 cm^3
• 极化性: 45.263737 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: 1.54
• LOG S: -4.61
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 3