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

• ChemBase编号: 649133
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(nc2c(n1C)cccc2)CN1C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C19H30N4O2/c1-21(8-9-25-3)10-15-11-23(12-16(15)14-24)13-19-20-17-6-4-5-7-18(17)22(19)2/h4-7,15-16,24H,8-14H2,1-3H3/t15-,16-/m1/s1
• InChIKey: NRJBXJVAPYMBQX-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7627172
• LogD (pH = 7.4): -1.4937265
• Log P: 0.50501364
• 摩尔折射率: 100.6492 cm^3
• 极化性: 40.307644 Å^3
• 极化表面积: 53.76 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: 0.54
• LOG S: -1.18
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8