1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one

• ChemBase编号: 483015
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CCc2c(OC)cccc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)CCc1ccccc1OC
• InChI: InChI=1S/C20H30N2O3/c1-25-19-7-3-2-6-16(19)8-9-20(24)22-13-17(18(14-22)15-23)12-21-10-4-5-11-21/h2-3,6-7,17-18,23H,4-5,8-15H2,1H3/t17-,18-/m1/s1
• InChIKey: AGCBFYRRRSSAEC-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
• 别名: [(3R*,4R*)-1-[3-(2-methoxyphenyl)propanoyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3704934
• LogD (pH = 7.4): -1.0391037
• Log P: 0.99834436
• 摩尔折射率: 99.4572 cm^3
• 极化性: 38.68112 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 1.52
• LOG S: -3.02
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7