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

• ChemBase编号: 424829
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1(C(=O)c2c(ccnc2)C)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cnccc1C)C
• InChI: InChI=1S/C17H27N3O3/c1-13-4-5-18-8-16(13)17(22)20-10-14(15(11-20)12-21)9-19(2)6-7-23-3/h4-5,8,14-15,21H,6-7,9-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: WNDVXLULCMOFGQ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(4-methylpyridine-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(4-methylpyridine-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(4-methyl-3-pyridinyl)carbonyl]-3-pyrrolidinyl}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): -3.640458
• LogD (pH = 7.4): -1.9730711
• Log P: -0.42574242
• 摩尔折射率: 90.7284 cm^3
• 极化性: 34.564747 Å^3
• 极化表面积: 65.9 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: -2.14
• LOG S: -1.03
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7