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

• ChemBase编号: 341779
• 分子式: C28H27N3O5
• 平均质量: 485.53108
• 单一同位素质量: 485.19507098
• SMILES: C12(c3c([C@@H](NC(=O)c4ncccc4)[C@@H]1OC)cccc3)CCN(C(=O)c1cc3c(OCO3)cc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccn2)c2c(C31CCN(CC3)C(=O)c1ccc3c(c1)OCO3)cccc2
• InChI: InChI=1S/C28H27N3O5/c1-34-25-24(30-26(32)21-8-4-5-13-29-21)19-6-2-3-7-20(19)28(25)11-14-31(15-12-28)27(33)18-9-10-22-23(16-18)36-17-35-22/h2-10,13,16,24-25H,11-12,14-15,17H2,1H3,(H,30,32)/t24-,25+/m1/s1
• InChIKey: VWPYUHFWNYFFPS-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.386805
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7430232
• LogD (pH = 7.4): 2.7430358
• Log P: 2.7430398
• 摩尔折射率: 131.9135 cm^3
• 极化性: 50.734055 Å^3
• 极化表面积: 89.99 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: 2.56
• LOG S: -5.48
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 3