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

• ChemBase编号: 537812
• 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)CC)OCc1cnccc1)CCN(C(=O)c1ccc(cc1)C)CC2
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCN(CC2)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C30H33N3O3/c1-3-26(34)32-27-24-8-4-5-9-25(24)30(28(27)36-20-22-7-6-16-31-19-22)14-17-33(18-15-30)29(35)23-12-10-21(2)11-13-23/h4-13,16,19,27-28H,3,14-15,17-18,20H2,1-2H3,(H,32,34)/t27-,28+/m1/s1
• InChIKey: KLLCTFUILPQLFB-IZLXSDGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.059194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7580645
• LogD (pH = 7.4): 3.817386
• Log P: 3.818212
• 摩尔折射率: 140.1288 cm^3
• 极化性: 53.903778 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -6.74
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5