[(3R,4R)-4-(piperidin-1-ylmethyl)-1-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 722205
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N1(C(=O)c2n(ccc2)C(C)C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1cccn1C(C)C
• InChI: InChI=1S/C19H31N3O2/c1-15(2)22-10-6-7-18(22)19(24)21-12-16(17(13-21)14-23)11-20-8-4-3-5-9-20/h6-7,10,15-17,23H,3-5,8-9,11-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: BKUNRBOSFNLOIR-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(1-isopropylpyrrole-2-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(1-isopropyl-1H-pyrrol-2-yl)carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.168709
• LogD (pH = 7.4): -0.77267575
• Log P: 1.1727946
• 摩尔折射率: 97.643 cm^3
• 极化性: 37.261436 Å^3
• 极化表面积: 48.71 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: 3
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.08
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 5