(3S,4S)-1-[(2,4-diethoxy-3-methylphenyl)methyl]-4-(dimethylamino)pyrrolidin-3-ol

• ChemBase编号: 506832
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: N1(Cc2c(c(c(cc2)OCC)C)OCC)C[C@@H]([C@H](C1)O)N(C)C
• Canonical SMILES: CCOc1c(ccc(c1C)OCC)CN1C[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C18H30N2O3/c1-6-22-17-9-8-14(18(13(17)3)23-7-2)10-20-11-15(19(4)5)16(21)12-20/h8-9,15-16,21H,6-7,10-12H2,1-5H3/t15-,16-/m0/s1
• InChIKey: WHPZUIDZRWWYKF-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(2,4-diethoxy-3-methylphenyl)methyl]-4-(dimethylamino)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(2,4-diethoxy-3-methylphenyl)methyl]-4-(dimethylamino)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(2,4-diethoxy-3-methylbenzyl)-4-(dimethylamino)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.1860075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1019195
• LogD (pH = 7.4): 0.5345853
• Log P: 2.102889
• 摩尔折射率: 93.7483 cm^3
• 极化性: 36.642963 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.06
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7