methyl 5-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-7-thia-2-azatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-3-carboxylate

• ChemBase ID: 777876
• Molecular Formular: C18H21N3O2S
• Molecular Mass: 343.44324
• Monoisotopic Mass: 343.13544793
• SMILES: c12n(c(cc1CN1CC(CC1)CN)C(=O)OC)c1c(s2)cccc1
• Canonical SMILES: NCC1CCN(C1)Cc1cc(n2c1sc1c2cccc1)C(=O)OC
• InChI: InChI=1S/C18H21N3O2S/c1-23-18(22)15-8-13(11-20-7-6-12(9-19)10-20)17-21(15)14-4-2-3-5-16(14)24-17/h2-5,8,12H,6-7,9-11,19H2,1H3
• InChIKey: JNVWOUUIDBSTNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-7-thia-2-azatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene-3-carboxylate
• IUPAC Traditional name: methyl 5-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-7-thia-2-azatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene-3-carboxylate
• Synonyms: methyl 3-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}pyrrolo[2,1-b][1,3]benzothiazole-1-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5112827
• LogD (pH = 7.4): -1.3236275
• Log P: 2.0041306
• Molar Refractivity: 96.2283 cm^3
• Polarizability: 38.15451 Å^3
• Polar Surface Area: 59.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -4.17
• Polar Surface Area: 59.97 Å^2
• Rotatable Bonds: 5