[(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 670422
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCN(C)C)C)c(oc(c1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C18H31N3O3/c1-13-8-17(14(2)24-13)18(23)21-10-15(16(11-21)12-22)9-20(5)7-6-19(3)4/h8,15-16,22H,6-7,9-12H2,1-5H3/t15-,16-/m1/s1
• InChIKey: VTVBVAVTCACTCK-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-(2,5-dimethyl-3-furoyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.793845
• LogD (pH = 7.4): -2.1780348
• Log P: -0.116503194
• 摩尔折射率: 97.6325 cm^3
• 极化性: 36.770218 Å^3
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.27
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 7