(3R,4S)-N,N-dimethyl-1-[4-(piperidine-1-carbonyl)pyridin-2-yl]-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 492184
• Molecular Formular: C20H32N4O
• Molecular Mass: 344.49428
• Monoisotopic Mass: 344.25761166
• SMILES: N1(c2cc(C(=O)N3CCCCC3)ccn2)C[C@@H]([C@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N(C)C)c1nccc(c1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C20H32N4O/c1-15(2)17-13-24(14-18(17)22(3)4)19-12-16(8-9-21-19)20(25)23-10-6-5-7-11-23/h8-9,12,15,17-18H,5-7,10-11,13-14H2,1-4H3/t17-,18+/m1/s1
• InChIKey: NDXKNGGQYPLSSO-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5639758
• LogD (pH = 7.4): 0.833939
• Log P: 2.7841911
• Molar Refractivity: 103.8087 cm^3
• Polarizability: 39.252674 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.46
• LOG S: -2.96
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4