[(3S,5R)-1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 760464
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: c1(C(=O)N2C[C@@H](CN3CCCC3)C[C@@H](C2)CO)cc(oc1C)C(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C20H32N2O3/c1-14(2)19-9-18(15(3)25-19)20(24)22-11-16(8-17(12-22)13-23)10-21-6-4-5-7-21/h9,14,16-17,23H,4-8,10-13H2,1-3H3/t16-,17+/m1/s1
• InChIKey: FWTHNFDBESVXML-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(5-isopropyl-2-methylfuran-3-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-1-(5-isopropyl-2-methyl-3-furoyl)-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7805525
• LogD (pH = 7.4): -0.48977828
• Log P: 1.6027136
• 摩尔折射率: 100.751 cm^3
• 极化性: 38.19353 Å^3
• 极化表面积: 56.92 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: 2.09
• LOG S: -3.53
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5