[(3R,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 608393
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)CN1C[C@H]([C@H](C1)CO)CN1CCCN(CC1)C
• InChI: InChI=1S/C21H35N3O3/c1-22-7-4-8-23(10-9-22)13-18-14-24(15-19(18)16-25)12-17-5-6-20(26-2)11-21(17)27-3/h5-6,11,18-19,25H,4,7-10,12-16H2,1-3H3/t18-,19-/m1/s1
• InChIKey: XTDKZBGCXQLTHM-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-(2,4-dimethoxybenzyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.421001
• LogD (pH = 7.4): -2.4690654
• Log P: 0.56062526
• 摩尔折射率: 110.3134 cm^3
• 极化性: 43.042854 Å^3
• 极化表面积: 48.41 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: 6
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.41
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 7