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

• ChemBase编号: 551625
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)c2cc(N3CCOCC3)ccc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C21H31N3O3/c25-16-19-15-24(14-18(19)13-22-6-1-2-7-22)21(26)17-4-3-5-20(12-17)23-8-10-27-11-9-23/h3-5,12,18-19,25H,1-2,6-11,13-16H2/t18-,19-/m1/s1
• InChIKey: HUUHUZCACPRBPP-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7436733
• LogD (pH = 7.4): -1.4010346
• Log P: 0.620825
• 摩尔折射率: 107.8447 cm^3
• 极化性: 40.737892 Å^3
• 极化表面积: 56.25 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: -0.67
• LOG S: -2.66
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5