[(3R,4R)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 570675
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: N1(C(=O)c2cc(c(N3CCCC3)cc2)Cl)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1ccc(c(c1)Cl)N1CCCC1
• InChI: InChI=1S/C19H28ClN3O2/c1-21(2)10-15-11-23(12-16(15)13-24)19(25)14-5-6-18(17(20)9-14)22-7-3-4-8-22/h5-6,9,15-16,24H,3-4,7-8,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: IBFKRNQFFWUZOE-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(3-chloro-4-pyrrolidin-1-ylbenzoyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl}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): -1.8500786
• LogD (pH = 7.4): -0.36733395
• Log P: 1.4433701
• 摩尔折射率: 103.575 cm^3
• 极化性: 38.967964 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.77
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5