2-[(3S,4R)-4-amino-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-yl]ethan-1-ol

• ChemBase编号: 510203
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1C[C@@H]([C@H](C1)N)CCO
• Canonical SMILES: OCC[C@H]1CN(C[C@@H]1N)C(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C18H25N3O2/c1-10-6-11(2)16-14(7-10)12(3)17(20-16)18(23)21-8-13(4-5-22)15(19)9-21/h6-7,13,15,20,22H,4-5,8-9,19H2,1-3H3/t13-,15-/m0/s1
• InChIKey: OYNBLBOUGJBTPO-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-4-amino-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-yl]ethan-1-ol
• IUPAC传统名: 2-[(3S,4R)-4-amino-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-yl]ethanol
• 别名: 2-{(3S*,4R*)-4-amino-1-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-3-pyrrolidinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.049244
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.4635468
• LogD (pH = 7.4): -0.23439533
• Log P: 1.4686972
• 摩尔折射率: 92.4799 cm^3
• 极化性: 36.132717 Å^3
• 极化表面积: 82.35 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: 3
• Log P: -0.05
• LOG S: -2.77
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 3