(3R,4R)-4-cyclopropyl-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-3-methylpiperidin-4-ol

• ChemBase编号: 837831
• 分子式: C20H27NO3
• 平均质量: 329.43328
• 单一同位素质量: 329.19909373
• SMILES: c1(C(=O)N2C[C@H]([C@](C3CC3)(CC2)O)C)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C20H27NO3/c1-13-12-21(9-8-20(13,23)16-6-7-16)19(22)17-10-14-4-3-5-15(14)11-18(17)24-2/h10-11,13,16,23H,3-9,12H2,1-2H3/t13-,20+/m1/s1
• InChIKey: WJXZCITZDWWFGX-XCLFUZPHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclopropyl-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclopropyl-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-cyclopropyl-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.279415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6229815
• LogD (pH = 7.4): 2.6229815
• Log P: 2.6229815
• 摩尔折射率: 94.2465 cm^3
• 极化性: 36.056515 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.98
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3