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

• ChemBase编号: 559418
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H30N4O2/c1-23-7-2-8-24(10-9-23)12-18-13-25(14-19(18)15-26)21(27)17-3-4-20-16(11-17)5-6-22-20/h3-6,11,18-19,22,26H,2,7-10,12-15H2,1H3/t18-,19-/m1/s1
• InChIKey: FYFIVEPXBQYCBQ-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1H-indole-5-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(1H-indole-5-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(1H-indol-5-ylcarbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.297837
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.300094
• LogD (pH = 7.4): -1.7517818
• Log P: 0.33132544
• 摩尔折射率: 108.8026 cm^3
• 极化性: 42.685966 Å^3
• 极化表面积: 62.81 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: 4
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.74
• 极化表面积: 62.81 Å^2
• 可自由旋转的化学键: 4