(3R,4S)-1-[3-(azepan-1-ylmethyl)benzoyl]-4-phenylpyrrolidin-3-amine

• ChemBase ID: 419441
• Molecular Formular: C24H31N3O
• Molecular Mass: 377.52244
• Monoisotopic Mass: 377.24671263
• SMILES: N1(C(=O)c2cc(CN3CCCCCC3)ccc2)C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)N)c1ccccc1)c1cccc(c1)CN1CCCCCC1
• InChI: InChI=1S/C24H31N3O/c25-23-18-27(17-22(23)20-10-4-3-5-11-20)24(28)21-12-8-9-19(15-21)16-26-13-6-1-2-7-14-26/h3-5,8-12,15,22-23H,1-2,6-7,13-14,16-18,25H2/t22-,23+/m1/s1
• InChIKey: OWQJZXHUHFABDB-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[3-(azepan-1-ylmethyl)benzoyl]-4-phenylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-[3-(azepan-1-ylmethyl)benzoyl]-4-phenylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[3-(azepan-1-ylmethyl)benzoyl]-4-phenylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6947427
• LogD (pH = 7.4): 0.31367648
• Log P: 3.2719154
• Molar Refractivity: 115.2433 cm^3
• Polarizability: 44.63578 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.56
• LOG S: -4.14
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 4