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

• ChemBase编号: 458064
• 分子式: C29H31N3O4
• 平均质量: 485.57414
• 单一同位素质量: 485.23145649
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ccncc1)CCN(C(=O)c1cc(OC)ccc1)CC2
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2OCc1ccncc1)NC(=O)C
• InChI: InChI=1S/C29H31N3O4/c1-20(33)31-26-24-8-3-4-9-25(24)29(27(26)36-19-21-10-14-30-15-11-21)12-16-32(17-13-29)28(34)22-6-5-7-23(18-22)35-2/h3-11,14-15,18,26-27H,12-13,16-17,19H2,1-2H3,(H,31,33)/t26-,27+/m1/s1
• InChIKey: JBOKJLYJPQCPJW-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.009048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.342156
• LogD (pH = 7.4): 2.4450517
• Log P: 2.4465835
• 摩尔折射率: 136.9239 cm^3
• 极化性: 52.81459 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -5.23
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5