N-[(2R,3R)-2-ethoxy-1'-(4-fluorobenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide

• ChemBase编号: 335970
• 分子式: C28H28FN3O3
• 平均质量: 473.5386232
• 单一同位素质量: 473.21146999
• SMILES: C12(c3c([C@@H](NC(=O)c4cnccc4)[C@@H]1OCC)cccc3)CCN(C(=O)c1ccc(cc1)F)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2c(C31CCN(CC3)C(=O)c1ccc(cc1)F)cccc2
• InChI: InChI=1S/C28H28FN3O3/c1-2-35-25-24(31-26(33)20-6-5-15-30-18-20)22-7-3-4-8-23(22)28(25)13-16-32(17-14-28)27(34)19-9-11-21(29)12-10-19/h3-12,15,18,24-25H,2,13-14,16-17H2,1H3,(H,31,33)/t24-,25+/m1/s1
• InChIKey: PWMMHJUPAPIYOX-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-1'-(4-fluorobenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-1'-(4-fluorobenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• 别名: N-[(2R*,3R*)-2-ethoxy-1'-(4-fluorobenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.342135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2284136
• LogD (pH = 7.4): 3.2334015
• Log P: 3.2334661
• 摩尔折射率: 131.4836 cm^3
• 极化性: 49.75171 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: 3.15
• LOG S: -6.55
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3