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

• ChemBase编号: 384233
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C19H25N3O2/c23-13-17-12-22(11-16(17)10-21-7-1-2-8-21)19(24)15-4-3-14-5-6-20-18(14)9-15/h3-6,9,16-17,20,23H,1-2,7-8,10-13H2/t16-,17-/m1/s1
• InChIKey: KGNCEKZLXBKIHC-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.899527
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.5316362
• LogD (pH = 7.4): -1.1819191
• Log P: 0.83004355
• 摩尔折射率: 95.4281 cm^3
• 极化性: 37.475395 Å^3
• 极化表面积: 59.57 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: 3
• 质子供体: 2
• Log P: 0.02
• LOG S: -2.92
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 4