1-[(3S,4S)-3-hydroxy-4-[(2-methoxyethyl)(methyl)amino]pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one

• ChemBase编号: 538472
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C[C@@H]([C@H](C1)O)N(CCOC)C)C(=O)CCCc1c[nH]c2c1cccc2
• Canonical SMILES: COCCN([C@H]1CN(C[C@@H]1O)C(=O)CCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H29N3O3/c1-22(10-11-26-2)18-13-23(14-19(18)24)20(25)9-5-6-15-12-21-17-8-4-3-7-16(15)17/h3-4,7-8,12,18-19,21,24H,5-6,9-11,13-14H2,1-2H3/t18-,19-/m0/s1
• InChIKey: VJMMUZVJNDOJBL-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-hydroxy-4-[(2-methoxyethyl)(methyl)amino]pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-[(2-methoxyethyl)(methyl)amino]pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
• 别名: (3S*,4S*)-1-[4-(1H-indol-3-yl)butanoyl]-4-[(2-methoxyethyl)(methyl)amino]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.161949
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.95888937
• LogD (pH = 7.4): 0.80024
• Log P: 1.4688791
• 摩尔折射率: 101.996 cm^3
• 极化性: 40.94701 Å^3
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.13
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 8