(3S,4S)-1-[(1,5-dimethyl-1H-indol-2-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol

• ChemBase编号: 547205
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: c1(n(c2c(c1)cc(cc2)C)C)CN1C[C@@H]([C@H](C1)O)N(C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(n2C)CN1C[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C17H25N3O/c1-12-5-6-15-13(7-12)8-14(19(15)4)9-20-10-16(18(2)3)17(21)11-20/h5-8,16-17,21H,9-11H2,1-4H3/t16-,17-/m0/s1
• InChIKey: JFVDVEFISVNSII-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(1,5-dimethyl-1H-indol-2-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(dimethylamino)-1-[(1,5-dimethylindol-2-yl)methyl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(dimethylamino)-1-[(1,5-dimethyl-1H-indol-2-yl)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.185959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3678226
• LogD (pH = 7.4): 0.263083
• Log P: 1.9470549
• 摩尔折射率: 87.1854 cm^3
• 极化性: 34.936543 Å^3
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -1.42
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 3