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

• ChemBase编号: 429059
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)c2cc3c(cc2)cccc3)C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H31N3O2/c1-23(2)10-11-24(3)13-20-14-25(15-21(20)16-26)22(27)19-9-8-17-6-4-5-7-18(17)12-19/h4-9,12,20-21,26H,10-11,13-16H2,1-3H3/t20-,21-/m1/s1
• InChIKey: KZPIXOPMWOGIBZ-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-(2-naphthoyl)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): -2.3437364
• LogD (pH = 7.4): -0.7279261
• Log P: 1.3336054
• 摩尔折射率: 111.2699 cm^3
• 极化性: 43.90022 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.63
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7