[(3R,4R)-1-(4-methoxy-2-methylbenzoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 482655
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)c2c(cc(cc2)OC)C)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCC1
• InChI: InChI=1S/C19H28N2O3/c1-14-9-17(24-2)5-6-18(14)19(23)21-11-15(16(12-21)13-22)10-20-7-3-4-8-20/h5-6,9,15-16,22H,3-4,7-8,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: XHCDSHUNUUZGNL-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(4-methoxy-2-methylbenzoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-methoxy-2-methylbenzoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(4-methoxy-2-methylbenzoyl)-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): -2.2820356
• LogD (pH = 7.4): -0.95125264
• Log P: 1.0870317
• 摩尔折射率: 95.846 cm^3
• 极化性: 36.54782 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.55
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5