[(3R,4R)-1-[4-(pyrrolidin-1-yl)benzoyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 514259
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)c2ccc(N3CCCC3)cc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C21H31N3O2/c25-16-19-15-24(14-18(19)13-22-9-1-2-10-22)21(26)17-5-7-20(8-6-17)23-11-3-4-12-23/h5-8,18-19,25H,1-4,9-16H2/t18-,19-/m1/s1
• InChIKey: XBNMHRCKKLFJEA-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[4-(pyrrolidin-1-yl)benzoyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[4-(pyrrolidin-1-yl)benzoyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(4-pyrrolidin-1-ylbenzoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1320887
• LogD (pH = 7.4): -0.80456084
• Log P: 1.2451229
• 摩尔折射率: 106.3112 cm^3
• 极化性: 40.0387 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.32
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5