[(3R,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 767672
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2C[C@H]([C@H](C2)CO)CN2CCCC2)cc(c1)OC
• InChI: InChI=1S/C19H30N2O3/c1-23-18-7-15(8-19(9-18)24-2)10-21-12-16(17(13-21)14-22)11-20-5-3-4-6-20/h7-9,16-17,22H,3-6,10-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: MUWFOXJVJIEJHX-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(3,5-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): -4.000619
• LogD (pH = 7.4): -1.7349564
• Log P: 1.0593433
• 摩尔折射率: 96.9389 cm^3
• 极化性: 37.831253 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