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

• ChemBase编号: 326826
• 分子式: C27H29N3O3S
• 平均质量: 475.60246
• 单一同位素质量: 475.1929628
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)CC)OCc1cnccc1)CCN(C(=O)c1sccc1)CC2
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCN(CC2)C(=O)c1cccs1
• InChI: InChI=1S/C27H29N3O3S/c1-2-23(31)29-24-20-8-3-4-9-21(20)27(25(24)33-18-19-7-5-13-28-17-19)11-14-30(15-12-27)26(32)22-10-6-16-34-22/h3-10,13,16-17,24-25H,2,11-12,14-15,18H2,1H3,(H,29,31)/t24-,25+/m1/s1
• InChIKey: AUUQFDXCWFEZHP-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.872554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1575246
• LogD (pH = 7.4): 3.2168455
• Log P: 3.217672
• 摩尔折射率: 131.9775 cm^3
• 极化性: 50.813137 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: 2.27
• LOG S: -5.95
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5