[(2S,4R,5R)-5-(4-chlorophenyl)-4-{[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl}-1-ethyl-2-methylpyrrolidin-2-yl]methanol

• ChemBase编号: 357121
• 分子式: C24H31ClN2O2
• 平均质量: 414.96814
• 单一同位素质量: 414.20740592
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNCc1cc2c(OCC2)cc1)(CO)C)CC
• Canonical SMILES: CCN1[C@@H](c2ccc(cc2)Cl)[C@H](C[C@@]1(C)CO)CNCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C24H31ClN2O2/c1-3-27-23(18-5-7-21(25)8-6-18)20(13-24(27,2)16-28)15-26-14-17-4-9-22-19(12-17)10-11-29-22/h4-9,12,20,23,26,28H,3,10-11,13-16H2,1-2H3/t20-,23+,24+/m1/s1
• InChIKey: UJOMXCBWKXYWQC-QDSKXPNFSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R,5R)-5-(4-chlorophenyl)-4-{[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl}-1-ethyl-2-methylpyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R,5R)-5-(4-chlorophenyl)-4-{[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl}-1-ethyl-2-methylpyrrolidin-2-yl]methanol
• 别名: ((2S*,4R*,5R*)-5-(4-chlorophenyl)-4-{[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl}-1-ethyl-2-methyl-2-pyrrolidinyl)methanol

理论计算性质

JChem

• Acid pKa: 14.77741
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2777257
• LogD (pH = 7.4): 1.0149406
• Log P: 3.8935413
• 摩尔折射率: 119.085 cm^3
• 极化性: 46.690502 Å^3
• 极化表面积: 44.73 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: 2
• Log P: 5.0
• LOG S: -4.01
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 6