N-[(2R,3R)-1'-(3,5-dimethylbenzoyl)-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 416592
• 分子式: C30H33N3O3
• 平均质量: 483.60132
• 单一同位素质量: 483.25219193
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ccncc1)CCN(C(=O)c1cc(cc(c1)C)C)CC2
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccncc1)CCN(CC2)C(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C30H33N3O3/c1-20-16-21(2)18-24(17-20)29(35)33-14-10-30(11-15-33)26-7-5-4-6-25(26)27(32-22(3)34)28(30)36-19-23-8-12-31-13-9-23/h4-9,12-13,16-18,27-28H,10-11,14-15,19H2,1-3H3,(H,32,34)/t27-,28+/m1/s1
• InChIKey: RKSQWKJLRDPXQO-IZLXSDGUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(3,5-dimethylbenzoyl)-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R)-1'-(3,5-dimethylbenzoyl)-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: N-[(2R*,3R*)-1'-(3,5-dimethylbenzoyl)-2-(4-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.102417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5266697
• LogD (pH = 7.4): 3.629566
• Log P: 3.6310976
• 摩尔折射率: 140.5431 cm^3
• 极化性: 53.825863 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: 2.97
• LOG S: -6.5
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5