N-[(2R,3R)-1'-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide

• ChemBase编号: 338609
• 分子式: C28H31N3O3
• 平均质量: 457.56404
• 单一同位素质量: 457.23654187
• SMILES: C12(c3c([C@@H](NC(=O)c4ncccc4)[C@@H]1OC)cccc3)CCN(C(=O)[C@H]1[C@H]3C=C[C@@H](C1)C3)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccn2)c2c(C31CCN(CC3)C(=O)[C@@H]1C[C@H]3C[C@@H]1C=C3)cccc2
• InChI: InChI=1S/C28H31N3O3/c1-34-25-24(30-26(32)23-8-4-5-13-29-23)20-6-2-3-7-22(20)28(25)11-14-31(15-12-28)27(33)21-17-18-9-10-19(21)16-18/h2-10,13,18-19,21,24-25H,11-12,14-17H2,1H3,(H,30,32)/t18-,19+,21-,24-,25+/m1/s1
• InChIKey: UDZAVAHGDFBTDJ-LSJOYWLWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• 别名: N-{(2R*,3R*)-1'-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.597347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6829371
• LogD (pH = 7.4): 2.6829536
• Log P: 2.6829562
• 摩尔折射率: 130.4889 cm^3
• 极化性: 50.06534 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -5.85
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3