3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 703709
• Molecular Formular: C29H37N3O4
• Molecular Mass: 491.62178
• Monoisotopic Mass: 491.27840668
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(CC1)cccc3)CC2)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C1CCc2c(C1)cccc2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C29H37N3O4/c1-35-19-5-16-32-28(34)31(21-22-8-12-26(36-2)13-9-22)27(33)29(32)14-17-30(18-15-29)25-11-10-23-6-3-4-7-24(23)20-25/h3-4,6-9,12-13,25H,5,10-11,14-21H2,1-2H3
• InChIKey: XFVMGKJMNJMJGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-(4-methoxybenzyl)-1-(3-methoxypropyl)-8-(1,2,3,4-tetrahydro-2-naphthalenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.2619598
• Log P: 3.3892295
• Molar Refractivity: 140.2635 cm^3
• Polarizability: 54.19684 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.0024586737

供应商提供(Chembridge)

• Log P: 3.38
• LOG S: -4.71
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0