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

• ChemBase ID: 334825
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: N1(c2ncccn2)CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)c1ncccn1
• InChI: InChI=1S/C18H27N5O/c1-21-11-12-23(17-19-8-2-9-20-17)14-18(21)6-5-16(24)22(10-7-18)13-15-3-4-15/h2,8-9,15H,3-7,10-14H2,1H3
• InChIKey: WIENZKRCJTVCEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5263757
• LogD (pH = 7.4): 0.2419436
• Log P: 0.98029953
• Molar Refractivity: 94.6998 cm^3
• Polarizability: 36.01235 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.22
• LOG S: -3.5
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3