N-[(2R,3R)-1'-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide

• ChemBase编号: 318469
• 分子式: C28H36N4O2S
• 平均质量: 492.67604
• 单一同位素质量: 492.25589741
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CCC2(c3c([C@@H](NC(=O)c4cscc4)[C@@H]2OC)cccc3)CC1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccsc2)c2c(C31CCN(CC3)Cc1c(C)nn(c1C)C(C)C)cccc2
• InChI: InChI=1S/C28H36N4O2S/c1-18(2)32-20(4)23(19(3)30-32)16-31-13-11-28(12-14-31)24-9-7-6-8-22(24)25(26(28)34-5)29-27(33)21-10-15-35-17-21/h6-10,15,17-18,25-26H,11-14,16H2,1-5H3,(H,29,33)/t25-,26+/m1/s1
• InChIKey: GSSIHKMGXGZVGR-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide
• 别名: N-{(2R*,3R*)-1'-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.500923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2193947
• LogD (pH = 7.4): 2.9939125
• Log P: 3.9076495
• 摩尔折射率: 153.2642 cm^3
• 极化性: 54.11204 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.22
• LOG S: -6.36
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4