(4S)-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 737655
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)C)(C)C)oc(c(c1)CN1CCCC1)CC
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C20H32N2O3/c1-5-16-15(13-21-9-6-7-10-21)12-17(25-16)18(23)22-11-8-20(4,24)19(2,3)14-22/h12,24H,5-11,13-14H2,1-4H3/t20-/m0/s1
• InChIKey: IVOQWXWIECNJMD-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S)-1-[5-ethyl-4-(1-pyrrolidinylmethyl)-2-furoyl]-3,3,4-trimethyl-4-piperidinol

理论计算性质

JChem

• Log P: 1.9710742
• 摩尔折射率: 100.1999 cm^3
• 极化性: 38.267914 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.503878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6096397
• LogD (pH = 7.4): 1.1633459

Provided by Chembridge

• Log P: 2.5
• LOG S: -3.88
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1