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

• ChemBase编号: 771120
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ncccc1)CCN(C(=O)C1CCCC1)CC2
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccccn1)CCN(CC2)C(=O)C1CCCC1
• InChI: InChI=1S/C27H33N3O3/c1-19(31)29-24-22-11-4-5-12-23(22)27(25(24)33-18-21-10-6-7-15-28-21)13-16-30(17-14-27)26(32)20-8-2-3-9-20/h4-7,10-12,15,20,24-25H,2-3,8-9,13-14,16-18H2,1H3,(H,29,31)/t24-,25+/m1/s1
• InChIKey: LDARUCKDQOURAB-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.200593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4923463
• LogD (pH = 7.4): 2.5003817
• Log P: 2.500486
• 摩尔折射率: 125.8692 cm^3
• 极化性: 49.400482 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: 1.62
• LOG S: -5.01
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5