9-(cyclopropylmethyl)-4-(4-methoxypyrimidin-2-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 685461
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: c1(nc(ccn1)OC)N1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: COc1ccnc(n1)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C19H29N5O2/c1-22-11-12-24(18-20-9-6-16(21-18)26-2)14-19(22)7-5-17(25)23(10-8-19)13-15-3-4-15/h6,9,15H,3-5,7-8,10-14H2,1-2H3
• InChIKey: NYPNMQDBMNHSQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(cyclopropylmethyl)-4-(4-methoxypyrimidin-2-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 9-(cyclopropylmethyl)-4-(4-methoxypyrimidin-2-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 9-(cyclopropylmethyl)-4-(4-methoxypyrimidin-2-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.0238022
• LogD (pH = 7.4): 0.7400753
• Log P: 1.4170858
• Molar Refractivity: 101.4765 cm^3
• Polarizability: 38.54387 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.04
• LOG S: -4.42
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4