[(3R,4R)-1-(1-benzoxepine-4-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 611894
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)C2=Cc3c(OC=C2)cccc3)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)C1=Cc2ccccc2OC=C1)C
• InChI: InChI=1S/C21H28N2O4/c1-22(8-10-26-2)12-18-13-23(14-19(18)15-24)21(25)17-7-9-27-20-6-4-3-5-16(20)11-17/h3-7,9,11,18-19,24H,8,10,12-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: SOIFBNCBDQFFQN-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1-benzoxepine-4-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(1-benzoxepine-4-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(1-benzoxepin-4-ylcarbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}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): -2.6081362
• LogD (pH = 7.4): -0.9866118
• Log P: 0.56009156
• 摩尔折射率: 106.7716 cm^3
• 极化性: 40.805 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.64
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7