N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-5-(propan-2-yl)thiophene-3-carboxamide

• ChemBase编号: 763001
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: c1(C(=O)N[C@H]2[C@@H](C3(c4c2cccc4)CCNCC3)O)cc(sc1)C(C)C
• Canonical SMILES: O[C@H]1[C@H](NC(=O)c2csc(c2)C(C)C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H26N2O2S/c1-13(2)17-11-14(12-26-17)20(25)23-18-15-5-3-4-6-16(15)21(19(18)24)7-9-22-10-8-21/h3-6,11-13,18-19,22,24H,7-10H2,1-2H3,(H,23,25)/t18-,19+/m1/s1
• InChIKey: RDHFAZGEVJKJJC-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-5-(propan-2-yl)thiophene-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-5-isopropylthiophene-3-carboxamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-5-isopropyl-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.621648
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.19526608
• LogD (pH = 7.4): 0.73912936
• Log P: 3.002276
• 摩尔折射率: 104.8456 cm^3
• 极化性: 40.4328 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.07
• LOG S: -4.52
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3