1-{4-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 631925
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)c2ccc(C(=O)C)cc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C19H26N2O3/c1-14(23)15-4-6-16(7-5-15)19(24)21-11-17(18(12-21)13-22)10-20-8-2-3-9-20/h4-7,17-18,22H,2-3,8-13H2,1H3/t17-,18-/m1/s1
• InChIKey: BFMXYHDQKXOBJG-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{4-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl}ethanone
• 别名: 1-(4-{[(3R*,4R*)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}phenyl)ethanone

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -3.069781
• LogD (pH = 7.4): -1.7127742
• Log P: 0.2889291
• 摩尔折射率: 94.7444 cm^3
• 极化性: 36.001213 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.284853
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: -0.03
• LOG S: -2.89
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4