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

• ChemBase编号: 494005
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)c2cc(c(cc2)OC)C)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)C(=O)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C21H32N2O4/c1-15-9-17(3-4-20(15)27-2)21(26)23-11-18(19(12-23)14-25)10-22-7-5-16(13-24)6-8-22/h3-4,9,16,18-19,24-25H,5-8,10-14H2,1-2H3/t18-,19-/m1/s1
• InChIKey: OPMHRYJJSATPPJ-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1405115
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7821758
• LogD (pH = 7.4): -1.2312582
• Log P: 0.45989457
• 摩尔折射率: 106.8473 cm^3
• 极化性: 40.858105 Å^3
• 极化表面积: 73.24 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: 5
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.35
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6