[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 484847
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1nc(ccc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1cccc(n1)C
• InChI: InChI=1S/C19H32N4O/c1-16-5-3-6-19(20-16)14-23-12-17(18(13-23)15-24)11-22-8-4-7-21(2)9-10-22/h3,5-6,17-18,24H,4,7-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: HZDNVUSXLXLVEI-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.7310557
• LogD (pH = 7.4): -2.8105211
• Log P: -0.12886259
• 摩尔折射率: 99.2994 cm^3
• 极化性: 38.883812 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.19
• LOG S: 0.48
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5