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

• ChemBase编号: 412097
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: N1(C[C@@H](C[C@H]1CO)N(C)C)Cc1cc2c(n(cc2)CC)cc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1ccc2c(c1)ccn2CC)N(C)C
• InChI: InChI=1S/C18H27N3O/c1-4-20-8-7-15-9-14(5-6-18(15)20)11-21-12-16(19(2)3)10-17(21)13-22/h5-9,16-17,22H,4,10-13H2,1-3H3/t16-,17+/m1/s1
• InChIKey: KLUFCYUOJMZYAK-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.109149
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6359432
• LogD (pH = 7.4): -0.14419618
• Log P: 1.9304
• 摩尔折射率: 91.8807 cm^3
• 极化性: 36.863518 Å^3
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.59
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 5