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

• ChemBase编号: 446015
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(Cc2c(c(OC)ccc2)OC)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C19H30N2O3/c1-23-18-7-5-6-15(19(18)24-2)10-21-12-16(17(13-21)14-22)11-20-8-3-4-9-20/h5-7,16-17,22H,3-4,8-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: KZNXCORTNZXCSU-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(2,3-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): -3.8942373
• LogD (pH = 7.4): -1.6809592
• Log P: 1.0593433
• 摩尔折射率: 96.9389 cm^3
• 极化性: 37.83298 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: 1.15
• LOG S: -1.61
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7