N-[(2R,3R)-1'-(3,3-dimethylbutanoyl)-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 399331
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ccncc1)CCN(C(=O)CC(C)(C)C)CC2
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccncc1)CCN(CC2)C(=O)CC(C)(C)C
• InChI: InChI=1S/C27H35N3O3/c1-19(31)29-24-21-7-5-6-8-22(21)27(25(24)33-18-20-9-13-28-14-10-20)11-15-30(16-12-27)23(32)17-26(2,3)4/h5-10,13-14,24-25H,11-12,15-18H2,1-4H3,(H,29,31)/t24-,25+/m1/s1
• InChIKey: RPCRFGXSUYZPQQ-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(3,3-dimethylbutanoyl)-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R)-1'-(3,3-dimethylbutanoyl)-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: N-[(2R*,3R*)-1'-(3,3-dimethylbutanoyl)-2-(4-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.089246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.377823
• LogD (pH = 7.4): 2.4807193
• Log P: 2.4822512
• 摩尔折射率: 128.0418 cm^3
• 极化性: 50.127525 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -5.16
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6