(3S,4R)-N,N-dimethyl-1-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 388993
• Molecular Formular: C22H37N3O2
• Molecular Mass: 375.54808
• Monoisotopic Mass: 375.28857744
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(OCCN2CCOCC2)ccc1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)Cc1cccc(c1)OCCN1CCOCC1)C
• InChI: InChI=1S/C22H37N3O2/c1-18(2)21-16-25(17-22(21)23(3)4)15-19-6-5-7-20(14-19)27-13-10-24-8-11-26-12-9-24/h5-7,14,18,21-22H,8-13,15-17H2,1-4H3/t21-,22+/m0/s1
• InChIKey: FADNPZTYSMRDJI-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N,N-dimethyl-1-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-4-isopropyl-N,N-dimethyl-1-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)pyrrolidin-3-amine
• Synonyms: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-{3-[2-(4-morpholinyl)ethoxy]benzyl}-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.3509226
• LogD (pH = 7.4): 0.13586856
• Log P: 2.734873
• Molar Refractivity: 112.3092 cm^3
• Polarizability: 44.296814 Å^3
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.09
• LOG S: -2.71
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 8