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

• ChemBase编号: 328466
• 分子式: C29H37N3O3
• 平均质量: 475.62238
• 单一同位素质量: 475.28349206
• SMILES: C1(C(C1C(=O)N1CCC2([C@H]([C@@H](c3c2cccc3)NC(=O)C)OCc2ncccc2)CC1)(C)C)(C)C
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccccn1)CCN(CC2)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C29H37N3O3/c1-19(33)31-23-21-11-6-7-12-22(21)29(25(23)35-18-20-10-8-9-15-30-20)13-16-32(17-14-29)26(34)24-27(2,3)28(24,4)5/h6-12,15,23-25H,13-14,16-18H2,1-5H3,(H,31,33)/t23-,25+/m1/s1
• InChIKey: HDIFKQMGIWXTII-NOZRDPDXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.018144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.77734
• LogD (pH = 7.4): 2.7853765
• Log P: 2.785481
• 摩尔折射率: 134.7146 cm^3
• 极化性: 53.083786 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -5.51
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5