1-{4-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 401933
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)c2ccc(C(=O)C)cc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C19H26N2O4/c1-14(23)15-2-4-16(5-3-15)19(24)21-11-17(18(12-21)13-22)10-20-6-8-25-9-7-20/h2-5,17-18,22H,6-13H2,1H3/t17-,18-/m1/s1
• InChIKey: MSXQLRMCYCSXPC-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{4-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]phenyl}ethanone
• 别名: 1-(4-{[(3R*,4R*)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]carbonyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.284852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9532667
• LogD (pH = 7.4): -0.5161226
• Log P: -0.3353688
• 摩尔折射率: 96.2779 cm^3
• 极化性: 36.70934 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: -1.12
• LOG S: -2.08
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5