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

• ChemBase编号: 367857
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ccncc1)CCN(C(=O)C1=CCCC1)CC2
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccncc1)CCN(CC2)C(=O)C1=CCCC1
• InChI: InChI=1S/C27H31N3O3/c1-19(31)29-24-22-8-4-5-9-23(22)27(25(24)33-18-20-10-14-28-15-11-20)12-16-30(17-13-27)26(32)21-6-2-3-7-21/h4-6,8-11,14-15,24-25H,2-3,7,12-13,16-18H2,1H3,(H,29,31)/t24-,25+/m1/s1
• InChIKey: LUJZLDRIKSKSJP-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.169037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1649723
• LogD (pH = 7.4): 2.26787
• Log P: 2.2694016
• 摩尔折射率: 127.2673 cm^3
• 极化性: 49.15753 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: 2.44
• LOG S: -5.17
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5