3,5,7-trimethyl-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-indole

• ChemBase编号: 715579
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(C(=O)N2[C@H](CN3CCCC3)CCC2)[nH]c2c(c1C)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CCC[C@H]1CN1CCCC1
• InChI: InChI=1S/C21H29N3O/c1-14-11-15(2)19-18(12-14)16(3)20(22-19)21(25)24-10-6-7-17(24)13-23-8-4-5-9-23/h11-12,17,22H,4-10,13H2,1-3H3/t17-/m0/s1
• InChIKey: QBFHGEVILUZCDF-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trimethyl-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-indole
• IUPAC传统名: 3,5,7-trimethyl-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-indole
• 别名: 3,5,7-trimethyl-2-{[(2S)-2-(1-pyrrolidinylmethyl)-1-pyrrolidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.049865
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5334801
• LogD (pH = 7.4): 2.13958
• Log P: 3.720272
• 摩尔折射率: 103.7887 cm^3
• 极化性: 40.33645 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.6
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3