[(3R,4R)-1-(1,4-dimethyl-1H-indole-2-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 526417
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(n(c2c(c1)c(ccc2)C)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1cc2c(n1C)cccc2C
• InChI: InChI=1S/C22H31N3O2/c1-16-7-6-8-20-19(16)11-21(23(20)2)22(27)25-13-17(18(14-25)15-26)12-24-9-4-3-5-10-24/h6-8,11,17-18,26H,3-5,9-10,12-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: QEMHDICROUXZGS-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1,4-dimethyl-1H-indole-2-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(1,4-dimethylindole-2-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(1,4-dimethyl-1H-indol-2-yl)carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4101106
• LogD (pH = 7.4): -0.0147528695
• Log P: 1.9317108
• 摩尔折射率: 109.8445 cm^3
• 极化性: 42.851707 Å^3
• 极化表面积: 48.71 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: 1
• Log P: 1.07
• LOG S: -2.81
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 4