[(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 742514
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCC(CC2)CO)(CC1)c1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C22H32N2O3/c25-15-17-6-10-23(11-7-17)12-18-13-24(14-19(18)16-26)21(27)22(8-9-22)20-4-2-1-3-5-20/h1-5,17-19,25-26H,6-16H2/t18-,19-/m1/s1
• InChIKey: SZGKHUUBBRHWCV-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]methanol
• 别名: [1-({(3R*,4R*)-4-(hydroxymethyl)-1-[(1-phenylcyclopropyl)carbonyl]pyrrolidin-3-yl}methyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.14052
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5246694
• LogD (pH = 7.4): -0.9762698
• Log P: 0.7195845
• 摩尔折射率: 106.6676 cm^3
• 极化性: 41.577812 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.56
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6