[(3R,4R)-1-[4-(dimethylamino)benzoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 611001
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C19H29N3O3/c1-20(2)18-5-3-15(4-6-18)19(24)22-12-16(17(13-22)14-23)11-21-7-9-25-10-8-21/h3-6,16-17,23H,7-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: HMCMNHDPVTUEDA-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[4-(dimethylamino)benzoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[4-(dimethylamino)benzoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[4-(dimethylamino)benzoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4542586
• LogD (pH = 7.4): 0.016714782
• Log P: 0.21502753
• 摩尔折射率: 100.3037 cm^3
• 极化性: 37.784153 Å^3
• 极化表面积: 56.25 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: 4
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.55
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5