(3R)-3,4,4-trimethyl-1-{5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl}pyrrolidin-3-ol

• ChemBase编号: 859749
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: N1(C(=O)c2oc(cc2)CN2CCN(CC2)C)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C18H29N3O3/c1-17(2)12-21(13-18(17,3)23)16(22)15-6-5-14(24-15)11-20-9-7-19(4)8-10-20/h5-6,23H,7-13H2,1-4H3/t18-/m0/s1
• InChIKey: XVNAYOVMBWMNIJ-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3,4,4-trimethyl-1-{5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl}pyrrolidin-3-ol
• IUPAC传统名: (3R)-3,4,4-trimethyl-1-{5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl}pyrrolidin-3-ol
• 别名: (3R)-3,4,4-trimethyl-1-{5-[(4-methyl-1-piperazinyl)methyl]-2-furoyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.157324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6435403
• LogD (pH = 7.4): 0.0655159
• Log P: 0.550354
• 摩尔折射率: 94.0474 cm^3
• 极化性: 36.196156 Å^3
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.57
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 3