1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]-2-(2-methyl-1H-1,3-benzodiazol-1-yl)ethan-1-one

• ChemBase编号: 369185
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: n1(c(nc2c1cccc2)C)CC(=O)N1C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cn1c(C)nc2c1cccc2)C
• InChI: InChI=1S/C20H30N4O3/c1-15-21-18-6-4-5-7-19(18)24(15)13-20(26)23-11-16(17(12-23)14-25)10-22(2)8-9-27-3/h4-7,16-17,25H,8-14H2,1-3H3/t16-,17-/m1/s1
• InChIKey: YDAFVZMUBJYSPD-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]-2-(2-methyl-1H-1,3-benzodiazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]-2-(2-methyl-1,3-benzodiazol-1-yl)ethanone
• 别名: {(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(2-methyl-1H-benzimidazol-1-yl)acetyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.074589
• LogD (pH = 7.4): -1.8352871
• Log P: -0.268092
• 摩尔折射率: 104.9204 cm^3
• 极化性: 41.819786 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.23
• LOG S: -3.04
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 8