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

• ChemBase编号: 504203
• 分子式: C25H28N6O3
• 平均质量: 460.52822
• 单一同位素质量: 460.22228879
• SMILES: C12(c3c([C@@H](NC(=O)c4ncccc4)[C@@H]1OC)cccc3)CCN(C(=O)CCn1ncnc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccn2)c2c(C31CCN(CC3)C(=O)CCn1cncn1)cccc2
• InChI: InChI=1S/C25H28N6O3/c1-34-23-22(29-24(33)20-8-4-5-12-27-20)18-6-2-3-7-19(18)25(23)10-14-30(15-11-25)21(32)9-13-31-17-26-16-28-31/h2-8,12,16-17,22-23H,9-11,13-15H2,1H3,(H,29,33)/t22-,23+/m1/s1
• InChIKey: PFKAYRJUPISOPA-PKTZIBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.617017
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.91830033
• LogD (pH = 7.4): 0.9185544
• Log P: 0.91856
• 摩尔折射率: 137.7519 cm^3
• 极化性: 48.103275 Å^3
• 极化表面积: 102.24 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: 7
• 质子供体: 1
• Log P: 1.2
• LOG S: -4.39
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 5