[(3R,4R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 314079
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C20H30N2O3/c1-21(8-9-25-2)11-18-12-22(13-19(18)14-23)20(24)17-7-6-15-4-3-5-16(15)10-17/h6-7,10,18-19,23H,3-5,8-9,11-14H2,1-2H3/t18-,19-/m1/s1
• InChIKey: GMIHFEYCXFMJET-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(2,3-dihydro-1H-inden-5-ylcarbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-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): -1.882032
• LogD (pH = 7.4): -0.26050913
• Log P: 1.2861942
• 摩尔折射率: 100.7253 cm^3
• 极化性: 38.32504 Å^3
• 极化表面积: 53.01 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: -0.31
• LOG S: -2.77
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7