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

• ChemBase编号: 577778
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)c2c3c(c(cc2)N(C)C)cccc3)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(c2c1cccc2)N(C)C)C
• InChI: InChI=1S/C22H31N3O2/c1-5-24(4)12-16-13-25(14-17(16)15-26)22(27)20-10-11-21(23(2)3)19-9-7-6-8-18(19)20/h6-11,16-17,26H,5,12-15H2,1-4H3/t16-,17-/m1/s1
• InChIKey: YNYCXYYGUMINMB-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[4-(dimethylamino)naphthalene-1-carbonyl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[4-(dimethylamino)naphthalene-1-carbonyl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[4-(dimethylamino)-1-naphthoyl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl)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): -1.610052
• LogD (pH = 7.4): -0.29883808
• Log P: 1.7798127
• 摩尔折射率: 112.428 cm^3
• 极化性: 43.502266 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.24
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6