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

• ChemBase编号: 365208
• 分子式: C28H35N3O3
• 平均质量: 461.5958
• 单一同位素质量: 461.267842
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)CC)OCc1cnccc1)CCN(C(=O)C1CCCC1)CC2
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCN(CC2)C(=O)C1CCCC1
• InChI: InChI=1S/C28H35N3O3/c1-2-24(32)30-25-22-11-5-6-12-23(22)28(26(25)34-19-20-8-7-15-29-18-20)13-16-31(17-14-28)27(33)21-9-3-4-10-21/h5-8,11-12,15,18,21,25-26H,2-4,9-10,13-14,16-17,19H2,1H3,(H,30,32)/t25-,26+/m1/s1
• InChIKey: BQGRCDYGNPXGAY-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.152503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0594015
• LogD (pH = 7.4): 3.1187239
• Log P: 3.1195498
• 摩尔折射率: 131.0183 cm^3
• 极化性: 51.240833 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: 2.15
• LOG S: -5.51
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5