2-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase编号: 708216
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CN2CCC3([C@@H](C[C@@H]3OC)O)CC2)c2c(cc(cc2)C)CCC1
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)CC(=O)N1CCCc2c1ccc(c2)C)O
• InChI: InChI=1S/C21H30N2O3/c1-15-5-6-17-16(12-15)4-3-9-23(17)20(25)14-22-10-7-21(8-11-22)18(24)13-19(21)26-2/h5-6,12,18-19,24H,3-4,7-11,13-14H2,1-2H3/t18-,19+/m1/s1
• InChIKey: NJPUBHWVSQXCRJ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC传统名: 2-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
• 别名: (1R*,3S*)-3-methoxy-7-[2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.6812525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34868637
• LogD (pH = 7.4): 1.217888
• Log P: 1.4913847
• 摩尔折射率: 102.1208 cm^3
• 极化性: 39.719524 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: 2.55
• LOG S: -3.99
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3