4-(cyclopropylmethyl)-1-(2,3-dimethyl-1H-indole-5-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase ID: 759572
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: N1(C(CN(C(=O)c2cc3c(c([nH]c3cc2)C)C)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1ccc2c(c1)c(C)c([nH]2)C)C
• InChI: InChI=1S/C23H31N3O2/c1-14(2)21-13-25(10-9-22(27)26(21)12-17-5-6-17)23(28)18-7-8-20-19(11-18)15(3)16(4)24-20/h7-8,11,14,17,21,24H,5-6,9-10,12-13H2,1-4H3
• InChIKey: DTYTVMLPSJGUBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethyl)-1-(2,3-dimethyl-1H-indole-5-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-(cyclopropylmethyl)-1-(2,3-dimethyl-1H-indole-5-carbonyl)-3-isopropyl-1,4-diazepan-5-one
• Synonyms: 4-(cyclopropylmethyl)-1-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-3-isopropyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.125793
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3515103
• LogD (pH = 7.4): 3.351511
• Log P: 3.351511
• Molar Refractivity: 111.9942 cm^3
• Polarizability: 43.744358 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.85
• LOG S: -4.42
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4