[(3R,4R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 353295
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCOCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C21H28N2O4/c1-14-3-4-18-15(2)20(27-19(18)9-14)21(25)23-11-16(17(12-23)13-24)10-22-5-7-26-8-6-22/h3-4,9,16-17,24H,5-8,10-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: IMUODKXZJWDDGF-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3480528
• LogD (pH = 7.4): 1.051427
• Log P: 1.212951
• 摩尔折射率: 104.6761 cm^3
• 极化性: 40.86901 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.23
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4