(3S,4S)-1-[(9-ethyl-9H-carbazol-3-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 861495
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: n1(c2c(c3c1cccc3)cc(CN1C[C@@H]([C@H](C1)O)N1CCOCC1)cc2)CC
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C23H29N3O2/c1-2-26-20-6-4-3-5-18(20)19-13-17(7-8-21(19)26)14-24-15-22(23(27)16-24)25-9-11-28-12-10-25/h3-8,13,22-23,27H,2,9-12,14-16H2,1H3/t22-,23-/m0/s1
• InChIKey: UKDOFQBFGHRRCA-GOTSBHOMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(9-ethyl-9H-carbazol-3-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(9-ethylcarbazol-3-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(9-ethyl-9H-carbazol-3-yl)methyl]-4-(4-morpholinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44503418
• LogD (pH = 7.4): 1.2206954
• Log P: 2.6708176
• 摩尔折射率: 112.4175 cm^3
• 极化性: 46.19533 Å^3
• 极化表面积: 40.87 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: 5
• 质子供体: 1
• Log P: 3.99
• LOG S: -2.64
• 极化表面积: 40.87 Å^2
• 可自由旋转的化学键: 3