(3R,4S)-1-(4,6-dimethylpyridine-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 563413
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: N1(C(=O)c2c(cc(nc2)C)C)C[C@@H]([C@H](C1)N)C(C)C
• Canonical SMILES: Cc1ncc(c(c1)C)C(=O)N1C[C@@H]([C@H](C1)N)C(C)C
• InChI: InChI=1S/C15H23N3O/c1-9(2)13-7-18(8-14(13)16)15(19)12-6-17-11(4)5-10(12)3/h5-6,9,13-14H,7-8,16H2,1-4H3/t13-,14+/m1/s1
• InChIKey: ROWGNVIDJMVJAT-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(4,6-dimethylpyridine-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(4,6-dimethylpyridine-3-carbonyl)-4-isopropylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[(4,6-dimethyl-3-pyridinyl)carbonyl]-4-isopropyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1425998
• LogD (pH = 7.4): -0.9183119
• Log P: 1.0604868
• Molar Refractivity: 76.488 cm^3
• Polarizability: 29.478931 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.78
• LOG S: -1.77
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 2