(3R,4R)-3-cyclopropyl-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-4-methylpyrrolidin-3-ol

• ChemBase编号: 714690
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)c2oc(c(c2)CN2CCCC2)CC)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C20H30N2O3/c1-3-17-15(12-21-8-4-5-9-21)10-18(25-17)19(23)22-11-14(2)20(24,13-22)16-6-7-16/h10,14,16,24H,3-9,11-13H2,1-2H3/t14-,20+/m1/s1
• InChIKey: PJLNOWSOJLVICR-VLIAUNLRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-1-[5-ethyl-4-(1-pyrrolidinylmethyl)-2-furoyl]-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.933704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.73796904
• LogD (pH = 7.4): 1.035008
• Log P: 1.8425323
• 摩尔折射率: 98.185 cm^3
• 极化性: 37.54405 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: 1.64
• LOG S: -3.13
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5