[(3R,4R)-1-(3-ethyl-1H-indole-2-carbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 690059
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCC2)[nH]c2c(c1CC)cccc2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1[nH]c2c(c1CC)cccc2
• InChI: InChI=1S/C21H29N3O2/c1-2-17-18-7-3-4-8-19(18)22-20(17)21(26)24-12-15(16(13-24)14-25)11-23-9-5-6-10-23/h3-4,7-8,15-16,22,25H,2,5-6,9-14H2,1H3/t15-,16-/m1/s1
• InChIKey: LDKPGPRSAUDAFF-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(3-ethyl-1H-indole-2-carbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(3-ethyl-1H-indole-2-carbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-[(3-ethyl-1H-indol-2-yl)carbonyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.398847
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6726704
• LogD (pH = 7.4): -0.3742937
• Log P: 1.7080348
• Molar Refractivity: 104.9478 cm^3
• Polarizability: 41.089863 Å^3
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.64
• LOG S: -2.34
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 5