[(3R,4R)-1-(1H-indole-6-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 427263
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C19H25N3O3/c23-13-17-12-22(11-16(17)10-21-5-7-25-8-6-21)19(24)15-2-1-14-3-4-20-18(14)9-15/h1-4,9,16-17,20,23H,5-8,10-13H2/t16-,17-/m1/s1
• InChIKey: JNNYUQVGCFKMIM-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1H-indole-6-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(1H-indole-6-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(1H-indol-6-ylcarbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.899526
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4222679
• LogD (pH = 7.4): 0.021389753
• Log P: 0.20574565
• 摩尔折射率: 96.9616 cm^3
• 极化性: 38.159725 Å^3
• 极化表面积: 68.8 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: -1.08
• LOG S: -2.09
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 4