1-benzyl-3-[3-(pyridin-3-yl)propyl]-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 720561
• Molecular Formular: C26H29N5O2S
• Molecular Mass: 475.60576
• Monoisotopic Mass: 475.20419619
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: O=C1N(CCCc2cccnc2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)Cc1nccs1
• InChI: InChI=1S/C26H29N5O2S/c32-24-26(10-15-29(16-11-26)20-23-28-13-17-34-23)31(19-22-6-2-1-3-7-22)25(33)30(24)14-5-9-21-8-4-12-27-18-21/h1-4,6-8,12-13,17-18H,5,9-11,14-16,19-20H2
• InChIKey: OHNMUAFRUVOLPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-[3-(pyridin-3-yl)propyl]-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-benzyl-3-[3-(pyridin-3-yl)propyl]-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-benzyl-3-[3-(3-pyridinyl)propyl]-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.89166796
• LogD (pH = 7.4): 2.4644384
• Log P: 2.673021
• Molar Refractivity: 131.9027 cm^3
• Polarizability: 50.97874 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.92
• LOG S: -4.26
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 8