[(3R,4R)-1-[(2,6-dimethoxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 482184
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: c1(CN2C[C@H]([C@H](C2)CO)CN2CCCC2)c(OC)cccc1OC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1c(OC)cccc1OC
• InChI: InChI=1S/C19H30N2O3/c1-23-18-6-5-7-19(24-2)17(18)13-21-11-15(16(12-21)14-22)10-20-8-3-4-9-20/h5-7,15-16,22H,3-4,8-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: PUFDDRBBXVPFLU-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(2,6-dimethoxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(2,6-dimethoxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(2,6-dimethoxybenzyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7488947
• LogD (pH = 7.4): -1.6221459
• Log P: 1.0593433
• 摩尔折射率: 96.9389 cm^3
• 极化性: 37.83168 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.59
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7