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

• ChemBase编号: 851280
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: c1(c2c([nH]c1)ccc(c2)C)CN1C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1c[nH]c2c1cc(C)cc2)N(C)C
• InChI: InChI=1S/C17H25N3O/c1-12-4-5-17-16(6-12)13(8-18-17)9-20-10-14(19(2)3)7-15(20)11-21/h4-6,8,14-15,18,21H,7,9-11H2,1-3H3/t14-,15+/m1/s1
• InChIKey: KADKCDYSMISSGU-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-4-(dimethylamino)-1-[(5-methyl-1H-indol-3-yl)methyl]pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-4-(dimethylamino)-1-[(5-methyl-1H-indol-3-yl)methyl]pyrrolidin-2-yl]methanol
• 别名: {(2S,4R)-4-(dimethylamino)-1-[(5-methyl-1H-indol-3-yl)methyl]pyrrolidin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.077788
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.775008
• LogD (pH = 7.4): -0.36412853
• Log P: 1.8633374
• 摩尔折射率: 87.2766 cm^3
• 极化性: 35.020573 Å^3
• 极化表面积: 42.5 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: 2.16
• LOG S: -2.13
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 4