(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)-N-(2-phenylethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 487677
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)NCCc2ccccc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C19H29N3O3/c23-15-18-14-22(13-17(18)12-21-8-10-25-11-9-21)19(24)20-7-6-16-4-2-1-3-5-16/h1-5,17-18,23H,6-15H2,(H,20,24)/t17-,18-/m1/s1
• InChIKey: SZQWSPKEBJIJHC-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)-N-(2-phenylethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)-N-(2-phenylethyl)pyrrolidine-1-carboxamide
• 别名: (3R*,4R*)-3-(hydroxymethyl)-4-(4-morpholinylmethyl)-N-(2-phenylethyl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.14074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4702106
• LogD (pH = 7.4): -0.027662143
• Log P: 0.15607408
• 摩尔折射率: 98.1456 cm^3
• 极化性: 37.996937 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.2
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6