[(3R,4R)-1-(5-chloro-1H-indole-2-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 837216
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: N1(C(=O)c2[nH]c3c(c2)cc(cc3)Cl)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1cc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C20H26ClN3O2/c21-17-4-5-18-14(8-17)9-19(22-18)20(26)24-11-15(16(12-24)13-25)10-23-6-2-1-3-7-23/h4-5,8-9,15-16,22,25H,1-3,6-7,10-13H2/t15-,16-/m1/s1
• InChIKey: PAZPVSVULCPUKZ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-chloro-1H-indole-2-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-chloro-1H-indole-2-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(5-chloro-1H-indol-2-yl)carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 12.214732
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.541872
• LogD (pH = 7.4): -0.14378645
• Log P: 1.798658
• 摩尔折射率: 104.7114 cm^3
• 极化性: 41.17766 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: 1.0
• LOG S: -2.8
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 4