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

• ChemBase编号: 372394
• 分子式: C28H28ClN3O3
• 平均质量: 489.99322
• 单一同位素质量: 489.18191945
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ccncc1)CCN(C(=O)c1ccc(cc1)Cl)CC2
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccncc1)CCN(CC2)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C28H28ClN3O3/c1-19(33)31-25-23-4-2-3-5-24(23)28(26(25)35-18-20-10-14-30-15-11-20)12-16-32(17-13-28)27(34)21-6-8-22(29)9-7-21/h2-11,14-15,25-26H,12-13,16-18H2,1H3,(H,31,33)/t25-,26+/m1/s1
• InChIKey: QNRCNXUCPQYVHH-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.012833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1038718
• LogD (pH = 7.4): 3.2067676
• Log P: 3.2082994
• 摩尔折射率: 135.2655 cm^3
• 极化性: 52.168434 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: 2.76
• LOG S: -6.13
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5