[(3R,4R)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 418899
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCOCC2)cn(cc1)C(C)(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C19H31N3O3/c1-19(2,3)22-5-4-15(13-22)18(24)21-11-16(17(12-21)14-23)10-20-6-8-25-9-7-20/h4-5,13,16-17,23H,6-12,14H2,1-3H3/t16-,17-/m1/s1
• InChIKey: MGWROXWPGHJVBU-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(1-tert-butylpyrrole-3-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1645408
• LogD (pH = 7.4): 0.27977738
• Log P: 0.4645035
• 摩尔折射率: 99.3362 cm^3
• 极化性: 37.96315 Å^3
• 极化表面积: 57.94 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: -0.78
• LOG S: -2.39
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 5