2-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-3,4,7-trimethyl-1H-indole

• ChemBase ID: 502997
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1C[C@H]2N(CCC1)CCC2
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C20H27N3O/c1-13-7-8-14(2)18-17(13)15(3)19(21-18)20(24)23-11-5-10-22-9-4-6-16(22)12-23/h7-8,16,21H,4-6,9-12H2,1-3H3/t16-/m0/s1
• InChIKey: YMYMVVUBQIDERL-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-3,4,7-trimethyl-1H-indole
• IUPAC Traditional name: 2-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-3,4,7-trimethyl-1H-indole
• Synonyms: (9aS)-2-[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.199188
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.21369375
• LogD (pH = 7.4): 0.95762724
• Log P: 3.2029095
• Molar Refractivity: 99.1441 cm^3
• Polarizability: 38.491055 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.28
• LOG S: -3.52
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 1