dimethyl({[(1R,5S,6S)-3-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine

• ChemBase ID: 333028
• Molecular Formular: C18H30N2
• Molecular Mass: 274.4442
• Monoisotopic Mass: 274.24089897
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C2)CC1=CC[C@@H](C(=C)C)CC1
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)CC1=CC[C@H](CC1)C(=C)C)C
• InChI: InChI=1S/C18H30N2/c1-13(2)15-7-5-14(6-8-15)9-20-11-17-16(10-19(3)4)18(17)12-20/h5,15-18H,1,6-12H2,2-4H3/t15-,16-,17-,18+/m1/s1
• InChIKey: UZJBTDYQEKFJIC-TVFCKZIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({[(1R,5S,6S)-3-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• IUPAC Traditional name: dimethyl({[(1R,5S,6S)-3-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• Synonyms: 1-((1R,5S,6S)-3-{[(4S)-4-isopropenylcyclohex-1-en-1-yl]methyl}-3-azabicyclo[3.1.0]hex-6-yl)-N,N-dimethylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -4.300434
• LogD (pH = 7.4): -1.9392557
• Log P: 2.5122774
• Molar Refractivity: 88.1899 cm^3
• Polarizability: 34.32921 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.66
• LOG S: -3.32
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5