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

• ChemBase编号: 428150
• 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)c1c(c(ccc1)C)C)CC2
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccncc1)CCN(CC2)C(=O)c1cccc(c1C)C
• InChI: InChI=1S/C30H33N3O3/c1-20-7-6-9-24(21(20)2)29(35)33-17-13-30(14-18-33)26-10-5-4-8-25(26)27(32-22(3)34)28(30)36-19-23-11-15-31-16-12-23/h4-12,15-16,27-28H,13-14,17-19H2,1-3H3,(H,32,34)/t27-,28+/m1/s1
• InChIKey: JGSJREOYRGYZIE-IZLXSDGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.051413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5266697
• LogD (pH = 7.4): 3.6295657
• Log P: 3.6310976
• 摩尔折射率: 140.5431 cm^3
• 极化性: 53.826645 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: 2.92
• LOG S: -5.91
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5