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

• ChemBase编号: 402833
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCOC)C)Cc1cnccc1
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cccnc1)C
• InChI: InChI=1S/C16H27N3O2/c1-18(6-7-21-2)10-15-11-19(12-16(15)13-20)9-14-4-3-5-17-8-14/h3-5,8,15-16,20H,6-7,9-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: BGWOKVFGZPZANR-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.2122636
• LogD (pH = 7.4): -2.528637
• Log P: -0.29575947
• 摩尔折射率: 85.3581 cm^3
• 极化性: 33.31837 Å^3
• 极化表面积: 48.83 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: -1.44
• LOG S: 0.53
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 8