N-[(2R,3R)-1'-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide

• ChemBase编号: 428263
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: C12(c3c([C@@H](NC(=O)c4ccncc4)[C@@H]1OC)cccc3)CCN(C(=O)CCn1nc(cc1C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccncc2)c2c(C31CCN(CC3)C(=O)CCn1nc(cc1C)C)cccc2
• InChI: InChI=1S/C28H33N5O3/c1-19-18-20(2)33(31-19)15-10-24(34)32-16-11-28(12-17-32)23-7-5-4-6-22(23)25(26(28)36-3)30-27(35)21-8-13-29-14-9-21/h4-9,13-14,18,25-26H,10-12,15-17H2,1-3H3,(H,30,35)/t25-,26+/m1/s1
• InChIKey: VRVUNIVNJAKUEH-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8724165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5441055
• LogD (pH = 7.4): 1.5500842
• Log P: 1.5501609
• 摩尔折射率: 148.691 cm^3
• 极化性: 52.483818 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -5.99
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5