[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(5-methylpyridine-2-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 443100
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)c2ncc(cc2)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)c1ccc(cn1)C
• InChI: InChI=1S/C19H30N4O2/c1-15-4-5-18(20-10-15)19(25)23-12-16(17(13-23)14-24)11-22-7-3-6-21(2)8-9-22/h4-5,10,16-17,24H,3,6-9,11-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: ZRAAFGXOSFUWOB-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-(5-methylpyridine-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(5-methylpyridine-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-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): -3.706291
• LogD (pH = 7.4): -2.1470551
• Log P: -0.085837275
• 摩尔折射率: 100.2284 cm^3
• 极化性: 38.34778 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