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

• ChemBase编号: 468603
• 分子式: C29H31N3O3
• 平均质量: 469.57474
• 单一同位素质量: 469.23654187
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ncccc1)CCN(C(=O)c1ccc(cc1)C)CC2
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccccn1)CCN(CC2)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C29H31N3O3/c1-20-10-12-22(13-11-20)28(34)32-17-14-29(15-18-32)25-9-4-3-8-24(25)26(31-21(2)33)27(29)35-19-23-7-5-6-16-30-23/h3-13,16,26-27H,14-15,17-19H2,1-2H3,(H,31,33)/t26-,27+/m1/s1
• InChIKey: JNLHOAXFCUPIQT-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.104455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.191009
• LogD (pH = 7.4): 3.1990438
• Log P: 3.1991482
• 摩尔折射率: 134.9797 cm^3
• 极化性: 52.062393 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: 2.47
• LOG S: -6.24
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5