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

• ChemBase编号: 602343
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)c2nc(ccc2)C)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C19H30N4O2/c1-15-5-3-6-18(20-15)19(25)23-12-16(17(13-23)14-24)11-22-8-4-7-21(2)9-10-22/h3,5-6,16-17,24H,4,7-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: YHRHZDSQGNNIDL-IAGOWNOFSA-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-methylpyridine-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(6-methylpyridine-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(6-methylpyridin-2-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0858936
• LogD (pH = 7.4): -2.524323
• Log P: -0.4678885
• 摩尔折射率: 99.7787 cm^3
• 极化性: 38.348095 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.27
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4