1-(2,3-dihydro-1H-indol-1-yl)-2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 726956
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CN2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c1cccc2)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C21H30N2O3/c1-16-14-22(11-9-21(16,25)18-7-12-26-13-8-18)15-20(24)23-10-6-17-4-2-3-5-19(17)23/h2-5,16,18,25H,6-15H2,1H3/t16-,21+/m1/s1
• InChIKey: FCWDIMVQXCKCHZ-IERDGZPVSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-indol-1-yl)-2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-(2,3-dihydroindol-1-yl)-2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.272814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8442454
• LogD (pH = 7.4): 0.79401964
• Log P: 1.1493479
• 摩尔折射率: 102.0993 cm^3
• 极化性: 39.796684 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.61
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3