(3R,4S)-4-cyclopropyl-1-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}pyrrolidin-3-amine

• ChemBase ID: 823732
• Molecular Formular: C18H29N5
• Molecular Mass: 315.45636
• Monoisotopic Mass: 315.24229595
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)c1ncc(CN2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C18H29N5/c1-21-6-8-22(9-7-21)11-14-2-5-18(20-10-14)23-12-16(15-3-4-15)17(19)13-23/h2,5,10,15-17H,3-4,6-9,11-13,19H2,1H3/t16-,17+/m1/s1
• InChIKey: VQVWBNAQAOUKBU-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-1-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-1-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.49934
• LogD (pH = 7.4): -2.0695124
• Log P: 1.1449946
• Molar Refractivity: 95.5162 cm^3
• Polarizability: 36.910957 Å^3
• Polar Surface Area: 48.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.44
• LOG S: -0.12
• Polar Surface Area: 48.63 Å^2
• Rotatable Bonds: 4