N-[(3R,4S)-4-cyclopropyl-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)pyrrolidin-3-yl]-3-methoxypropanamide

• ChemBase ID: 554293
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: c1(N2C[C@@H]([C@H](C2)NC(=O)CCOC)C2CC2)nc2c(c(n1)C)CCCC2
• Canonical SMILES: COCCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H30N4O2/c1-13-15-5-3-4-6-17(15)23-20(21-13)24-11-16(14-7-8-14)18(12-24)22-19(25)9-10-26-2/h14,16,18H,3-12H2,1-2H3,(H,22,25)/t16-,18+/m1/s1
• InChIKey: VMJULCPFAGCRPS-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)pyrrolidin-3-yl]-3-methoxypropanamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)pyrrolidin-3-yl]-3-methoxypropanamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)-3-pyrrolidinyl]-3-methoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.397766
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0314271
• LogD (pH = 7.4): 2.0736802
• Log P: 2.074247
• Molar Refractivity: 101.6236 cm^3
• Polarizability: 38.63567 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -4.31
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6