(1R,5R)-6-(cyclopropylmethyl)-N-(3,4-dimethoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 371784
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N1(C(=O)Nc2cc(c(cc2)OC)OC)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1OC)NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C20H29N3O3/c1-25-18-8-6-16(9-19(18)26-2)21-20(24)23-12-15-5-7-17(13-23)22(11-15)10-14-3-4-14/h6,8-9,14-15,17H,3-5,7,10-13H2,1-2H3,(H,21,24)/t15-,17-/m1/s1
• InChIKey: DIDGNWFQPWFVOS-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(cyclopropylmethyl)-N-(3,4-dimethoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-6-(cyclopropylmethyl)-N-(3,4-dimethoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-6-(cyclopropylmethyl)-N-(3,4-dimethoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.56867
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0821273
• LogD (pH = 7.4): 0.40684947
• Log P: 2.2072031
• Molar Refractivity: 102.131 cm^3
• Polarizability: 39.13982 Å^3
• Polar Surface Area: 54.04 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: 2.67
• LOG S: -4.1
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 5