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

• ChemBase编号: 613587
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CCC2)C)onc(c1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1onc(c1)C
• InChI: InChI=1S/C17H28N4O3/c1-13-8-16(24-18-13)17(23)21-10-14(15(11-21)12-22)9-20-5-3-4-19(2)6-7-20/h8,14-15,22H,3-7,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: RASLYIANYFOFGK-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3-methyl-1,2-oxazole-5-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3-methyl-1,2-oxazole-5-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(3-methyl-5-isoxazolyl)carbonyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.942694
• LogD (pH = 7.4): -3.359773
• Log P: -1.3515198
• 摩尔折射率: 93.6271 cm^3
• 极化性: 35.265133 Å^3
• 极化表面积: 73.05 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: 6
• 质子供体: 1
• Log P: -2.36
• LOG S: -0.95
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4