[(3R,4R)-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 467477
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1cc(n(c1C)CC)C
• InChI: InChI=1S/C19H31N3O3/c1-4-22-14(2)9-18(15(22)3)19(24)21-11-16(17(12-21)13-23)10-20-5-7-25-8-6-20/h9,16-17,23H,4-8,10-13H2,1-3H3/t16-,17-/m1/s1
• InChIKey: MWUYEHCINNEWMN-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(1-ethyl-2,5-dimethyl-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): -1.4731654
• LogD (pH = 7.4): -0.022091229
• Log P: 0.16647445
• 摩尔折射率: 100.5786 cm^3
• 极化性: 37.810707 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: -0.56
• LOG S: -2.58
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 5