[(3R,4R)-4-[(dimethylamino)methyl]-1-(2-propoxybenzoyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 424469
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)c2c(OCCC)cccc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: CCCOc1ccccc1C(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C18H28N2O3/c1-4-9-23-17-8-6-5-7-16(17)18(22)20-11-14(10-19(2)3)15(12-20)13-21/h5-8,14-15,21H,4,9-13H2,1-3H3/t14-,15-/m1/s1
• InChIKey: QVYCRLSYOWSWTB-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2462997
• LogD (pH = 7.4): -0.7635608
• Log P: 1.0471432
• 摩尔折射率: 92.5364 cm^3
• 极化性: 35.511925 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: 0.73
• LOG S: -2.16
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7