1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-propoxyethan-1-one

• ChemBase编号: 761798
• 分子式: C13H26N2O3
• 平均质量: 258.35714
• 单一同位素质量: 258.1943427
• SMILES: N1(C(=O)COCCC)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: CCCOCC(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C13H26N2O3/c1-4-5-18-10-13(17)15-7-11(6-14(2)3)12(8-15)9-16/h11-12,16H,4-10H2,1-3H3/t11-,12-/m1/s1
• InChIKey: RFIPOLYFWLQTJC-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-propoxyethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-propoxyethanone
• 别名: [(3R*,4R*)-4-[(dimethylamino)methyl]-1-(propoxyacetyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.116927
• LogD (pH = 7.4): -2.6341927
• Log P: -0.8234815
• 摩尔折射率: 71.8561 cm^3
• 极化性: 28.005745 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.04
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7