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

• ChemBase编号: 414950
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ccncc1)CCN(C(=O)C(=O)CC(C)C)CC2
• Canonical SMILES: CC(CC(=O)C(=O)N1CCC2(CC1)[C@@H](OCc1ccncc1)[C@@H](c1c2cccc1)NC(=O)C)C
• InChI: InChI=1S/C27H33N3O4/c1-18(2)16-23(32)26(33)30-14-10-27(11-15-30)22-7-5-4-6-21(22)24(29-19(3)31)25(27)34-17-20-8-12-28-13-9-20/h4-9,12-13,18,24-25H,10-11,14-17H2,1-3H3,(H,29,31)/t24-,25+/m1/s1
• InChIKey: JSNNGVINYNNDGU-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.086257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.366996
• LogD (pH = 7.4): 2.4698918
• Log P: 2.4714236
• 摩尔折射率: 128.9127 cm^3
• 极化性: 50.205772 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -4.76
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6