2-[(3-chloro-1-benzothiophen-2-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 575881
• Molecular Formular: C18H21ClN2OS
• Molecular Mass: 348.89014
• Monoisotopic Mass: 348.10631198
• SMILES: c1(c(c2c(s1)cccc2)Cl)CN1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: Clc1c(CN2CCC3(C2)CCCN(C3=O)C)sc2c1cccc2
• InChI: InChI=1S/C18H21ClN2OS/c1-20-9-4-7-18(17(20)22)8-10-21(12-18)11-15-16(19)13-5-2-3-6-14(13)23-15/h2-3,5-6H,4,7-12H2,1H3
• InChIKey: UUMOIBNWGNTFJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[(3-chloro-1-benzothien-2-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.16611464
• LogD (pH = 7.4): 1.6169838
• Log P: 3.4790604
• Molar Refractivity: 95.1426 cm^3
• Polarizability: 38.07305 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.92
• LOG S: -2.87
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2