[(3R,4R)-1-[2-(dimethylamino)benzoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 430060
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)c2c(N(C)C)cccc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C19H29N3O3/c1-20(2)18-6-4-3-5-17(18)19(24)22-12-15(16(13-22)14-23)11-21-7-9-25-10-8-21/h3-6,15-16,23H,7-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: CMNZBBQWAMYNGH-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[2-(dimethylamino)benzoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[2-(dimethylamino)benzoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[2-(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): -1.4317174
• LogD (pH = 7.4): 0.02395544
• Log P: 0.21502753
• 摩尔折射率: 100.3037 cm^3
• 极化性: 37.78609 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: -1.08
• LOG S: -2.12
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5